Compound Detail

CHEMBL5973681

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Clc1cc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)ccc1N1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5973681
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCFRPQTXMMLPFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

440.9

MW (Da)

4.67

ALogP

HBA

HBD

58.4

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H21ClN6
MW	440.94
Aromatic Rings	5
Heavy Atoms	32
NP-Likeness	-1.41

Activity Summary

IC50 12 meas. best 7.34

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1 CHEMBL5903	IC50	7.34	7.34	46.0	2
Activin receptor type-1-like CHEMBL5311	IC50	7.1	7.1	79.0	1
Unchecked CHEMBL612545	IC50	7.1	5.62	79.0	3
Bone morphogenetic protein receptor type-1A CHEMBL5275	IC50	5.18	5.18	6570.0	2
Activin receptor type-1B CHEMBL5310	IC50	4.84	4.84	14550.0	2
Bone morphogenetic protein receptor type-1B CHEMBL5476	IC50	4.74	4.74	18400.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	IC50	=	46.0	nM	7.34	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1	IC50	=	46.0	nM	7.34	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Unchecked	IC50	=	79.0	nM	7.1	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1-like	IC50	=	79.0	nM	7.1	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Bone morphogenetic protein receptor type-1A	IC50	=	6570.0	nM	5.18	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Bone morphogenetic protein receptor type-1A	IC50	=	6570.0	nM	5.18	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Unchecked	IC50	=	13150.0	nM	4.88	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Unchecked	IC50	=	13150.0	nM	4.88	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Activin receptor type-1B	IC50	=	14550.0	nM	4.84	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Activin receptor type-1B	IC50	=	14550.0	nM	4.84	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-
Bone morphogenetic protein receptor type-1B	IC50	=	18400.0	nM	4.74	ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra...	-
Bone morphogenetic protein receptor type-1B	IC50	=	18400.0	nM	4.74	Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ...	-

Data from ChEMBL 36 via Core Engine