Compound Detail

CHEMBL371169

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Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cccn4)c3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL371169
Phase	Preclinical
Structure Type	MOL
InChI Key	YHWHYCTUDCULTF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.9

MW (Da)

4.63

ALogP

HBA

HBD

80.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 7.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.03	7.03	93.3	2
HUVEC CHEMBL613979	IC50	6.92	6.39	120.0	2
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	6.49	6.49	326.0	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	6.22	6.22	606.0	1
Unchecked CHEMBL612545	IC50	5.77	5.77	1700.0	1
A-375 CHEMBL613859	IC50	5.55	5.55	2840.0	1
HASMC CHEMBL614150	IC50	5.52	5.52	3000.0	1
HeLa CHEMBL399	IC50	5.46	5.46	3500.0	1
MRC5 CHEMBL614181	IC50	5.44	5.44	3610.0	1
HCT-116 CHEMBL394	IC50	5.28	5.28	5240.0	1
Casein kinase I CHEMBL2111458	IC50	5.25	5.25	5600.0	1
Casein kinase II CHEMBL2095191	IC50	5.09	5.09	8100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	94.0	nM	7.03	Inhibition of vascular endothelial growth factor receptor 2	16033269
Vascular endothelial growth factor receptor 2	IC50	=	93.33	nM	7.03	Inhibitory concentration (experimental) against vascular endothelial growth fact...	16033269
HUVEC	IC50	=	120.0	nM	6.92	Concentration inhibiting VEGF stimulated (2 ng/well) HUVE cell proliferation	16033269
Fibroblast growth factor receptor 2	IC50	=	326.0	nM	6.49	Inhibitory concentration against Fibroblast growth factor receptor 2	16033269
Glycogen synthase kinase-3	IC50	=	606.0	nM	6.22	Inhibition of glycogen synthase kinase-3	16033269
HUVEC	IC50	=	1390.0	nM	5.86	Concentration required to inhibit proliferation of HUVEC	16033269
Unchecked	IC50	=	1700.0	nM	5.77	Inhibition of platelet-derived growth factor receptor	16033269
A-375	IC50	=	2840.0	nM	5.55	Concentration required to inhibit proliferation of A375 human amelanotic melanom...	16033269
HASMC	IC50	=	3000.0	nM	5.52	Concentration required to inhibit proliferation of HASMC	16033269
HeLa	IC50	=	3500.0	nM	5.46	Concentration required to inhibit proliferation of HeLa cell growth	16033269
MRC5	IC50	=	3610.0	nM	5.44	Concentration required to inhibit proliferation of human MRC5 fibroblast cell gr...	16033269
HCT-116	IC50	=	5240.0	nM	5.28	Concentration required to inhibit proliferation of human HCT116 colon cancer cel...	16033269
Casein kinase I	IC50	=	5600.0	nM	5.25	Inhibition of casein kinase 1	16033269
Casein kinase II	IC50	=	8100.0	nM	5.09	Inhibition of casein kinase 2	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	HUVEC	2
16033269	10.1021/jm058205b	CaM kinase II	1
16033269	10.1021/jm058205b	Mitogen-activated protein kinase 1	1
16033269	10.1021/jm058205b	Insulin receptor	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	A-375	1
16033269	10.1021/jm058205b	HCT-116	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

Data from ChEMBL 36 via Core Engine