公开(公告)号：US20240174635A1

公开(公告)日：2024-05-30

申请号：US18479690

申请日：2023-10-02

Applicant: Insilico Medicine IP Limited

Inventor： Aleksandrs Zavoronkovs ,  Vladimir Aladinskiy ,  Aleksandr Aliper

IPC: C07D401/12 ,  C07D401/14

CPC classification number: C07D401/12 ,  C07D401/14

Abstract: A TLR9 inhibitor includes a compound of general formula (I):






wherein the meanings of the variables are explained in the specification,
or a stereoisomeric form or a mixture of stereoisomeric forms, or pharmaceutically acceptable salts thereof. A pharmaceutical composition can include compounds of the invention, which can be used in a method for inhibiting TLR9 activity in vitro or in vivo. The method can be performed by administering the compound to a subject to inhibit TLR9 activity, which can be used to treat a disease or disorder associated with TLR9.

公开(公告)号：US20240116935A1

公开(公告)日：2024-04-11

申请号：US18507595

申请日：2023-11-13

Applicant: Insilico Medicine IP Limited

Inventor： Hongfu LU ,  Huaxing YU ,  Xiao DING ,  Feng REN

IPC: C07D471/04

CPC classification number: C07D471/04

Abstract: Described herein are DGKalpha inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with DGKalpha.

公开(公告)号：US20240051958A1

公开(公告)日：2024-02-15

申请号：US18486374

申请日：2023-10-13

Applicant: Insilico Medicine IP Limited

Inventor： Hongfu LU ,  Huaxing YU ,  Xiao DING ,  Feng REN

IPC: C07D471/04

CPC classification number: C07D471/04

Abstract: Described herein are DGKalpha inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with DGKalpha.

公开(公告)号：US11893498B2

公开(公告)日：2024-02-06

申请号：US18114566

申请日：2023-02-27

Applicant: INSILICO MEDICINE IP LIMITED

Inventor： Aleksandr Aliper ,  Aleksandrs Zavoronkovs ,  Alexander Zhebrak ,  Daniil Polykovskiy ,  Maksim Kuznetsov ,  Yan Ivanenkov ,  Mark Veselov ,  Vladimir Aladinskiy ,  Evgeny Putin ,  Yuriy Volkov ,  Arip Asadulaev

IPC: G06N3/092 ,  G06N3/0455 ,  G06N3/084 ,  G06N3/0475

CPC classification number: G06N3/092 ,  G06N3/0455 ,  G06N3/0475 ,  G06N3/084

Abstract: The proposed model is a Variational Autoencoder having a learnable prior that is parametrized with a Tensor Train (VAE-TTLP). The VAE-TTLP can be used to generate new objects, such as molecules, that have specific properties and that can have specific biological activity (when a molecule). The VAE-TTLP can be trained in a way with the Tensor Train so that the provided data may omit one or more properties of the object, and still result in an object with a desired property.

公开(公告)号：US20240025860A1

公开(公告)日：2024-01-25

申请号：US18339366

申请日：2023-06-22

Applicant: Insilico Medicine IP Limited

Inventor： Xiao DING ,  Jingjing PENG ,  Feng REN ,  Xiaoyu DING ,  Bogdan ZAGRIBELNYY ,  Yan A. IVANENKOV

IPC: C07D233/96 ,  A61P31/14

CPC classification number: C07D233/96 ,  A61P31/14

Abstract: Provided herein are compounds, pharmaceutical compositions, and methods for treating a SARS-CoV-2 infection.

公开(公告)号：US11807622B2

公开(公告)日：2023-11-07

申请号：US17240792

申请日：2021-04-26

Applicant: Insilico Medicine IP Limited

Inventor： Aleksandrs Zavoronkovs ,  Vladimir Aladinskiy ,  Aleksandr Aliper

IPC: C07D401/12 ,  C07D401/14

CPC classification number: C07D401/12 ,  C07D401/14

Abstract: A TLR9 inhibitor includes a compound of general formula (I):




wherein the meanings of the variables are explained in the specification,
or a stereoisomeric form or a mixture of stereoisomeric forms, or pharmaceutically acceptable salts thereof. A pharmaceutical composition can include compounds of the invention, which can be used in a method for inhibiting TLR9 activity in vitro or in vivo. The method can be performed by administering the compound to a subject to inhibit TLR9 activity, which can be used to treat a disease or disorder associated with TLR9.

公开(公告)号：US11795160B2

公开(公告)日：2023-10-24

申请号：US16796864

申请日：2020-02-20

Applicant: INSILICO MEDICINE IP LIMITED

Inventor： Aleksandr Aliper ,  Vladimir Aladinskiy ,  Aleksandrs Zavoronkovs

IPC: C07D405/04 ,  C07D405/14 ,  C07D409/04 ,  C07D403/04 ,  C07D413/04 ,  C07D401/14 ,  C07D401/04 ,  C07D471/04 ,  C07D491/048 ,  C07D403/14 ,  C07D417/04 ,  A61K31/4439 ,  A61K31/506 ,  A61K31/4164

CPC classification number: C07D405/04 ,  A61K31/4164 ,  A61K31/4439 ,  A61K31/506 ,  C07D401/04 ,  C07D401/14 ,  C07D403/04 ,  C07D403/14 ,  C07D405/14 ,  C07D409/04 ,  C07D413/04 ,  C07D417/04 ,  C07D471/04 ,  C07D491/048

Abstract: A TNIK and/or MAP4K4 kinase inhibitor can include: Formula A, derivative, prodrug, salt, stereoisomer, tautomer polymorph, or solvate thereof, or having chirality at any chiral center,






wherein: ring 1 is an aromatic ring with or without hetero atoms; ring 2 is a hetero aromatic ring; ring 3 includes at least one hetero aromatic ring and optionally at least one cycloaliphatic ring fused with the at least one hetero aromatic ring; ring 4 is an aromatic ring with or without hetero atoms; Y is a bond or a linker; Y1 is a linker; each n is independently 0, 1, or 2; each o is independently 0, 1, 2, 3, 4, or 5; each R1, R6, R11, and R12 is independently a substituent; and RA is a ring structure, straight aliphatics, or branched aliphatics, which can be substituted or unsubstituted, any with or without hetero atoms.

公开(公告)号：US20230281443A1

公开(公告)日：2023-09-07

申请号：US18116170

申请日：2023-03-01

Applicant: Insilico Medicine IP Limited

Inventor： Ya-Chu Yang ,  Tzu-Lan Yeh ,  Yen-Chu Lin

IPC: G06N3/08 ,  G06N3/0442 ,  G16B15/00 ,  G16B40/20 ,  G06F40/40 ,  G06F40/126

CPC classification number: G06N3/08 ,  G06N3/0442 ,  G16B15/00 ,  G16B40/20 ,  G06F40/40 ,  G06F40/126

Abstract: In some aspects, the present disclosure describes a method of sampling a ligand. In some embodiments, the method comprises receiving a target descriptor. In some embodiments, the method comprises generating, in an engineered chemical space, a latent descriptor, based at least in part on the target descriptor. In some embodiments, the method comprises generating a ligand descriptor, based at least in part on the latent descriptor.

公开(公告)号：US20230214662A1

公开(公告)日：2023-07-06

申请号：US18114566

申请日：2023-02-27

Applicant: INSILICO MEDICINE IP LIMITED

Inventor： Aleksandr Aliper ,  Aleksandrs Zavoronkovs ,  Alexander Zhebrak ,  Daniil Polykovskiy ,  Maksim Kuznetsov ,  Yan Ivanenkov ,  Mark Veselov ,  Vladimir Aladinskiy ,  Evgeny Putin ,  Yuriy Volkov ,  Arip Asadulaev

IPC: G06N3/092 ,  G06N3/0475 ,  G06N3/084 ,  G06N3/0455

CPC classification number: G06N3/092 ,  G06N3/0475 ,  G06N3/084 ,  G06N3/0455

Abstract: The proposed model is a Variational Autoencoder having a learnable prior that is parametrized with a Tensor Train (VAE-TTLP). The VAE-TTLP can be used to generate new objects, such as molecules, that have specific properties and that can have specific biological activity (when a molecule). The VAE-TTLP can be trained in a way with the Tensor Train so that the provided data may omit one or more properties of the object, and still result in an object with a desired property.

公开(公告)号：US11680063B2

公开(公告)日：2023-06-20

申请号：US16562373

申请日：2019-09-05

Applicant: INSILICO MEDICINE IP LIMITED

Inventor： Daniil Polykovskiy ,  Artur Kadurin ,  Aleksandr M. Aliper ,  Alexander Zhebrak ,  Aleksandrs Zavoronkovs

IPC: G16C20/30 ,  G16C20/70 ,  G16C20/50 ,  C07D471/04 ,  G16C20/40 ,  G06N3/04 ,  G06N3/08 ,  G06F18/21 ,  G06V10/764 ,  G06V10/82

CPC classification number: C07D471/04 ,  G06F18/2178 ,  G06N3/04 ,  G06N3/08 ,  G06V10/764 ,  G06V10/82 ,  G16C20/30 ,  G16C20/40 ,  G16C20/70

Abstract: A method is provided for generating new objects having given properties, such as a specific bioactivity (e.g., binding with a specific protein). In some aspects, the method can include: (a) receiving objects (e.g., physical structures) and their properties (e.g., chemical properties, bioactivity properties, etc.) from a dataset; (b) providing the objects and their properties to a machine learning platform, wherein the machine learning platform outputs a trained model; and (c) the machine learning platform takes the trained model and a set of properties and outputs new objects with desired properties. The new objects are different from the received objects. In some aspects, the objects are molecular structures, such as potential active agents, such as small molecule drugs, biological agents, nucleic acids, proteins, antibodies, or other active agents with a desired or defined bioactivity (e.g., binding a specific protein, preferentially over other proteins).