Compound Detail

CHEMBL5953977

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Fc1cc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)ccc1N1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5953977
Phase	Preclinical
Structure Type	MOL
InChI Key	ABEPADPRAQLNSN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

4.16

ALogP

HBA

HBD

58.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 10 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1 CHEMBL5903	IC50	7.5	7.5	32.0	2
Activin receptor type-1-like CHEMBL5311	IC50	7.08	7.08	84.0	1
Unchecked CHEMBL612545	IC50	7.08	7.08	84.0	1
Bone morphogenetic protein receptor type-1A CHEMBL5275	IC50	6.1	6.1	787.0	2
Activin receptor type-1B CHEMBL5310	IC50	4.86	4.86	13700.0	2
Bone morphogenetic protein receptor type-1B CHEMBL5476	IC50	4.58	4.58	26100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	IC50	=	32.0	nM	7.5	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1	IC50	=	32.0	nM	7.5	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Unchecked	IC50	=	84.0	nM	7.08	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1-like	IC50	=	84.0	nM	7.08	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Bone morphogenetic protein receptor type-1A	IC50	=	787.0	nM	6.1	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Bone morphogenetic protein receptor type-1A	IC50	=	787.0	nM	6.1	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Activin receptor type-1B	IC50	=	13700.0	nM	4.86	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1B	IC50	=	13700.0	nM	4.86	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Bone morphogenetic protein receptor type-1B	IC50	=	26100.0	nM	4.58	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Bone morphogenetic protein receptor type-1B	IC50	=	26100.0	nM	4.58	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-

Data from ChEMBL 36 via Core Engine