Compound Detail

CHEMBL2403875

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CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc(N)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2403875
Phase	Preclinical
Structure Type	MOL
InChI Key	VAPRWSMRTJIVDQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.6

MW (Da)

6.08

ALogP

HBA

HBD

122.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	8.7	7.6533	2.0	3
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.64	7.64	23.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.52	7.52	30.1	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	6.63	6.63	235.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	6.52	6.52	304.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Discoidin domain-containing receptor 2	IC50	=	2.0	nM	8.7	Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su...	24754677
Tyrosine-protein kinase ABL1	IC50	=	23.0	nM	7.64	Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of...	23773153
Mast/stem cell growth factor receptor Kit	IC50	=	30.1	nM	7.52	Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotin...	23773153
Discoidin domain-containing receptor 2	IC50	=	73.0	nM	7.14	Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before...	24754677
Discoidin domain-containing receptor 2	IC50	=	75.0	nM	7.12	Inhibition of DDR2 (unknown origin) after 120 mins by radiometric assay in prese...	24754677
Epithelial discoidin domain-containing receptor 1	IC50	=	235.0	nM	6.63	Inhibition of DDR1 (unknown origin) after 120 mins by radiometric assay in prese...	24754677
Proto-oncogene tyrosine-protein kinase Src	IC50	=	304.0	nM	6.52	Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of bi...	23773153

PubMed	DOI	Target Context	# Activities
24754677	10.1021/jm500167q	Discoidin domain-containing receptor 2	4
23773153	10.1021/jm4004076	Mast/stem cell growth factor receptor Kit	2
23773153	10.1021/jm4004076	Tyrosine-protein kinase ABL1	2
23773153	10.1021/jm4004076	Unchecked	1
23773153	10.1021/jm4004076	Proto-oncogene tyrosine-protein kinase Src	1
24754677	10.1021/jm500167q	Epithelial discoidin domain-containing receptor 1	1

Data from ChEMBL 36 via Core Engine