Compound Detail

CHEMBL3403513

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Cc1nc(N(C)c2ccc3c(c2)CCO3)c2cc(C)oc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3403513
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLSQRDSMJBPDCF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.3

MW (Da)

3.54

ALogP

HBA

HBD

51.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.17

EC50 1 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.17	8.17	6.7	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.61	7.61	24.6	1
A-431 CHEMBL614069	IC50	7.42	7.42	38.3	1
HeLa CHEMBL399	IC50	7.03	7.005	94.0	2
MDA-MB-435 CHEMBL614697	IC50	7.02	7.02	96.2	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.92	6.1933	120.5	3
Epidermal growth factor receptor CHEMBL203	IC50	6.64	6.64	226.4	1
Unchecked CHEMBL612545	EC50	6.22	6.22	606.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	6.7	nM	8.17	Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before V...	25882519
Platelet-derived growth factor receptor beta	IC50	=	24.6	nM	7.61	Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min befo...	25882519
A-431	IC50	=	38.3	nM	7.42	Antiproliferative activity against human A431 cells after 48 hrs by sulforhodami...	25882519
HeLa	IC50	=	94.0	nM	7.03	Antiproliferative activity against human HeLa cells overexpressing wild type bet...	25882519
MDA-MB-435	IC50	=	96.2	nM	7.02	Antiproliferative activity against human MDA-MB-435 cells after 48 hrs by sulfor...	25882519
HeLa	IC50	=	104.6	nM	6.98	Antiproliferative activity against human HeLa cells after 48 hrs by sulforhodami...	25882519
NON-PROTEIN TARGET	IC50	=	120.5	nM	6.92	Antiproliferative activity against human SKOV3 cells overexpressing wild type be...	25882519
NON-PROTEIN TARGET	IC50	=	155.2	nM	6.81	Antiproliferative activity against human SKOV3-MDR1-M6/6 cells overexpressing wi...	25882519
Epidermal growth factor receptor	IC50	=	226.4	nM	6.64	Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF...	25882519
Unchecked	EC50	=	606.0	nM	6.22	Induction of microtubule depolymerization in rat A10 cells after 18 hrs by indir...	25882519
NON-PROTEIN TARGET	IC50	=	14000.0	nM	4.85	Antiangiogenic activity in VEGF-165 and bFGF-stimulated chicken embryo chorioall...	25882519

PubMed	DOI	Target Context	# Activities
25882519	10.1016/j.bmc.2015.03.061	NON-PROTEIN TARGET	24
25882519	10.1016/j.bmc.2015.03.061	HeLa	3
25882519	10.1016/j.bmc.2015.03.061	Platelet-derived growth factor receptor beta	2
25882519	10.1016/j.bmc.2015.03.061	Vascular endothelial growth factor receptor 2	2
25882519	10.1016/j.bmc.2015.03.061	SK-OV-3	2
25882519	10.1016/j.bmc.2015.03.061	Unchecked	2
25882519	10.1016/j.bmc.2015.03.061	MDA-MB-435	2
25882519	10.1016/j.bmc.2015.03.061	SR	1
25882519	10.1016/j.bmc.2015.03.061	NCI-H460	1
25882519	10.1016/j.bmc.2015.03.061	U-251	1
25882519	10.1016/j.bmc.2015.03.061	SNB-75	1
25882519	10.1016/j.bmc.2015.03.061	SNB-19	1
25882519	10.1016/j.bmc.2015.03.061	SF-268	1
25882519	10.1016/j.bmc.2015.03.061	NCI-H522	1
25882519	10.1016/j.bmc.2015.03.061	Epidermal growth factor receptor	1
25882519	10.1016/j.bmc.2015.03.061	A-431	1
25882519	10.1016/j.bmc.2015.03.061	A549	1
25882519	10.1016/j.bmc.2015.03.061	HOP-62	1
25882519	10.1016/j.bmc.2015.03.061	NCI-H226	1
25882519	10.1016/j.bmc.2015.03.061	NCI-H23	1

Data from ChEMBL 36 via Core Engine