Compound Detail

CHEMBL5813038

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COc1ccc(Cn2ccc3c(Nc4cc(-c5cc(Cl)ccc5F)ncc4C(C)C)ncnc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5813038
Phase	Preclinical
Structure Type	MOL
InChI Key	YGLGBLUEVWJWHB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

502.0

MW (Da)

7.21

ALogP

HBA

HBD

64.9

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H25ClFN5O
MW	501.99
Aromatic Rings	5
Heavy Atoms	36
NP-Likeness	-1.13

Activity Summary

IC50 19 meas. best 8.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1B CHEMBL5310	IC50	8.43	8.43	3.7	3
TGF-beta receptor type-1 CHEMBL4439	IC50	8.09	8.09	8.2	3
Activin receptor type-1-like CHEMBL5311	IC50	5.71	5.71	1940.0	4
Activin receptor type-1 CHEMBL5903	IC50	5.26	5.26	5450.0	3
Bone morphogenetic protein receptor type-1A CHEMBL5275	IC50	5.06	5.06	8710.0	3
Bone morphogenetic protein receptor type-1B CHEMBL5476	IC50	5.02	5.02	9620.0	2
Unchecked CHEMBL612545	IC50	5.02	5.02	9620.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1B	IC50	=	3.7	nM	8.43	In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki...	-
Activin receptor type-1B	IC50	=	3.7	nM	8.43	In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in...	-
Activin receptor type-1B	IC50	=	3.7	nM	8.43	In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve...	-
TGF-beta receptor type-1	IC50	=	8.2	nM	8.09	In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve...	-
TGF-beta receptor type-1	IC50	=	8.2	nM	8.09	In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki...	-
TGF-beta receptor type-1	IC50	=	8.2	nM	8.09	In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in...	-
Activin receptor type-1-like	IC50	=	1940.0	nM	5.71	In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in...	-
Activin receptor type-1-like	IC50	=	1940.0	nM	5.71	In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in...	-
Activin receptor type-1-like	IC50	=	1940.0	nM	5.71	In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki...	-
Activin receptor type-1-like	IC50	=	1940.0	nM	5.71	In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve...	-
Activin receptor type-1	IC50	=	5450.0	nM	5.26	In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve...	-
Activin receptor type-1	IC50	=	5450.0	nM	5.26	In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki...	-
Activin receptor type-1	IC50	=	5450.0	nM	5.26	In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in...	-
Bone morphogenetic protein receptor type-1A	IC50	=	8710.0	nM	5.06	In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve...	-
Bone morphogenetic protein receptor type-1A	IC50	=	8710.0	nM	5.06	In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki...	-
Bone morphogenetic protein receptor type-1A	IC50	=	8710.0	nM	5.06	In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in...	-
Unchecked	IC50	=	9620.0	nM	5.02	In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve...	-
Bone morphogenetic protein receptor type-1B	IC50	=	9620.0	nM	5.02	In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki...	-
Bone morphogenetic protein receptor type-1B	IC50	=	9620.0	nM	5.02	In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in...	-

Data from ChEMBL 36 via Core Engine