Compound Detail

CHEMBL188386

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OCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL188386
Phase	Preclinical
Structure Type	MOL
InChI Key	IDNNHUIRPPFJBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.9

MW (Da)

4.12

ALogP

HBA

HBD

83.0

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.2	7.2	63.0	2
HUVEC CHEMBL613979	IC50	7.2	6.565	63.0	2
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	5.63	5.63	2360.0	1
Unchecked CHEMBL612545	IC50	5.55	5.55	2800.0	1
HASMC CHEMBL614150	IC50	5.49	5.49	3230.0	1
MRC5 CHEMBL614181	IC50	5.44	5.44	3610.0	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	5.4	5.4	4020.0	1
HeLa CHEMBL399	IC50	5.25	5.25	5560.0	1
A-375 CHEMBL613859	IC50	5.22	5.22	6080.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.13	5.13	7400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	63.0	nM	7.2	Concentration inhibiting VEGF stimulated (2 ng/well) HUVE cell proliferation	16033269
Vascular endothelial growth factor receptor 2	IC50	=	63.0	nM	7.2	Inhibition of vascular endothelial growth factor receptor 2	16033269
Vascular endothelial growth factor receptor 2	IC50	=	63.1	nM	7.2	Inhibitory concentration (experimental) against vascular endothelial growth fact...	16033269
HUVEC	IC50	=	1170.0	nM	5.93	Concentration required to inhibit proliferation of HUVEC	16033269
Fibroblast growth factor receptor 2	IC50	=	2360.0	nM	5.63	Inhibitory concentration against Fibroblast growth factor receptor 2	16033269
Unchecked	IC50	=	2800.0	nM	5.55	Inhibition of platelet-derived growth factor receptor	16033269
HASMC	IC50	=	3230.0	nM	5.49	Concentration required to inhibit proliferation of HASMC	16033269
MRC5	IC50	=	3610.0	nM	5.44	Concentration required to inhibit proliferation of human MRC5 fibroblast cell gr...	16033269
Glycogen synthase kinase-3	IC50	=	4020.0	nM	5.4	Inhibition of glycogen synthase kinase-3	16033269
HeLa	IC50	=	5560.0	nM	5.25	Concentration required to inhibit proliferation of HeLa cell growth	16033269
A-375	IC50	=	6080.0	nM	5.22	Concentration required to inhibit proliferation of A375 human amelanotic melanom...	16033269
Epidermal growth factor receptor	IC50	=	7400.0	nM	5.13	Inhibition of epidermal growth factor receptor	16033269

PubMed	DOI	Target Context	# Activities
16033269	10.1021/jm058205b	Unchecked	4
16033269	10.1021/jm058205b	Vascular endothelial growth factor receptor 2	3
16033269	10.1021/jm058205b	A-375	3
16033269	10.1021/jm058205b	HUVEC	2
16033269	10.1021/jm058205b	HCT-116	1
16033269	10.1021/jm058205b	Glycogen synthase kinase-3	1
16033269	10.1021/jm058205b	Fibroblast growth factor receptor 2	1
16033269	10.1021/jm058205b	Epidermal growth factor receptor	1
16033269	10.1021/jm058205b	Cyclin-dependent kinase 4/cyclin D1	1
16033269	10.1021/jm058205b	Casein kinase II	1
16033269	10.1021/jm058205b	Casein kinase I	1
16033269	10.1021/jm058205b	CaM kinase II	1
16033269	10.1021/jm058205b	HeLa	1
16033269	10.1021/jm058205b	MRC5	1
16033269	10.1021/jm058205b	HASMC	1
16033269	10.1021/jm058205b	Protein kinase C beta type	1
16033269	10.1021/jm058205b	Mitogen-activated protein kinase 1	1
16033269	10.1021/jm058205b	Insulin receptor	1

Data from ChEMBL 36 via Core Engine