Compound Detail

CHEMBL5931357

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N#Cc1cc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)ccc1N1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5931357
Phase	Preclinical
Structure Type	MOL
InChI Key	QDSMDFVMOMUBDR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

3.89

ALogP

HBA

HBD

82.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 10 meas. best 7.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1 CHEMBL5903	IC50	7.33	7.33	47.0	2
Activin receptor type-1-like CHEMBL5311	IC50	6.96	6.96	110.0	1
Unchecked CHEMBL612545	IC50	6.96	6.96	110.0	1
Bone morphogenetic protein receptor type-1A CHEMBL5275	IC50	5.8	5.8	1590.0	2
Activin receptor type-1B CHEMBL5310	IC50	4.85	4.85	14100.0	2
Bone morphogenetic protein receptor type-1B CHEMBL5476	IC50	4.67	4.67	21500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	IC50	=	47.0	nM	7.33	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1	IC50	=	47.0	nM	7.33	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Unchecked	IC50	=	110.0	nM	6.96	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1-like	IC50	=	110.0	nM	6.96	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Bone morphogenetic protein receptor type-1A	IC50	=	1590.0	nM	5.8	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Bone morphogenetic protein receptor type-1A	IC50	=	1590.0	nM	5.8	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Activin receptor type-1B	IC50	=	14100.0	nM	4.85	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1B	IC50	=	14100.0	nM	4.85	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Bone morphogenetic protein receptor type-1B	IC50	=	21500.0	nM	4.67	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Bone morphogenetic protein receptor type-1B	IC50	=	21500.0	nM	4.67	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-

Data from ChEMBL 36 via Core Engine