Compound Detail

CHEMBL6052309

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c1ccc2c(-c3cnn4cc(-c5ncc(N6CCNCC6)s5)cnc34)ccnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6052309
Phase	Preclinical
Structure Type	MOL
InChI Key	XJRNYUDHNXZYCF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

3.48

ALogP

HBA

HBD

71.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 12 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1 CHEMBL5903	IC50	7.72	7.72	19.0	2
Activin receptor type-1-like CHEMBL5311	IC50	7.6	7.6	25.0	1
Unchecked CHEMBL612545	IC50	7.6	7.6	25.0	1
Bone morphogenetic protein receptor type-1A CHEMBL5275	IC50	6.72	6.72	189.0	2
Activin receptor type-1B CHEMBL5310	IC50	5.46	5.46	3480.0	2
Bone morphogenetic protein receptor type-1B CHEMBL5476	IC50	5.17	5.17	6720.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	IC50	=	19.0	nM	7.72	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1	IC50	=	19.0	nM	7.72	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Unchecked	IC50	=	25.0	nM	7.6	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1-like	IC50	=	25.0	nM	7.6	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Bone morphogenetic protein receptor type-1A	IC50	=	189.0	nM	6.72	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Bone morphogenetic protein receptor type-1A	IC50	=	189.0	nM	6.72	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Activin receptor type-1B	IC50	=	3480.0	nM	5.46	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1B	IC50	=	3480.0	nM	5.46	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Bone morphogenetic protein receptor type-1B	IC50	=	6720.0	nM	5.17	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Bone morphogenetic protein receptor type-1B	IC50	=	6720.0	nM	5.17	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-

Data from ChEMBL 36 via Core Engine