Compound Detail

CHEMBL6054748

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OCc1cccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6054748
Phase	Preclinical
Structure Type	MOL
InChI Key	IEJPGJXAWUJROQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

436.5

MW (Da)

3.51

ALogP

HBA

HBD

78.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H24N6O
MW	436.52
Aromatic Rings	5
Heavy Atoms	33
NP-Likeness	-0.94

Activity Summary

IC50 12 meas. best 7.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bone morphogenetic protein receptor type-1B CHEMBL5476	IC50	7.28	7.28	52.0	2
Activin receptor type-1 CHEMBL5903	IC50	7.21	7.21	62.0	2
Activin receptor type-1-like CHEMBL5311	IC50	7.03	7.03	94.0	1
Unchecked CHEMBL612545	IC50	7.03	5.95	94.0	3
Bone morphogenetic protein receptor type-1A CHEMBL5275	IC50	6.86	6.86	138.0	2
Activin receptor type-1B CHEMBL5310	IC50	6.09	6.09	818.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bone morphogenetic protein receptor type-1B	IC50	=	52.0	nM	7.28	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Bone morphogenetic protein receptor type-1B	IC50	=	52.0	nM	7.28	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Activin receptor type-1	IC50	=	62.0	nM	7.21	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1	IC50	=	62.0	nM	7.21	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Unchecked	IC50	=	94.0	nM	7.03	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1-like	IC50	=	94.0	nM	7.03	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Bone morphogenetic protein receptor type-1A	IC50	=	138.0	nM	6.86	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Bone morphogenetic protein receptor type-1A	IC50	=	138.0	nM	6.86	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Activin receptor type-1B	IC50	=	818.0	nM	6.09	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1B	IC50	=	818.0	nM	6.09	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Unchecked	IC50	=	3910.0	nM	5.41	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Unchecked	IC50	=	3910.0	nM	5.41	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-

Data from ChEMBL 36 via Core Engine