Compound Detail

CHEMBL3403514

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Cc1nc(N(C)c2ccc3occc3c2)c2cc(C)oc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3403514
Phase	Preclinical
Structure Type	MOL
InChI Key	VJPNHYPQDUWYAM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.3

MW (Da)

4.35

ALogP

HBA

HBD

55.3

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.24

EC50 1 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.24	8.24	5.8	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.6	7.6	25.0	1
A-431 CHEMBL614069	IC50	7.13	7.13	73.2	1
MDA-MB-435 CHEMBL614697	IC50	6.88	6.88	133.0	1
HeLa CHEMBL399	IC50	6.62	6.57	242.7	2
Epidermal growth factor receptor CHEMBL203	IC50	6.51	6.51	306.6	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.37	5.8267	425.3	3
Unchecked CHEMBL612545	EC50	5.42	5.42	3786.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	5.8	nM	8.24	Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before V...	25882519
Platelet-derived growth factor receptor beta	IC50	=	25.0	nM	7.6	Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min befo...	25882519
A-431	IC50	=	73.2	nM	7.13	Antiproliferative activity against human A431 cells after 48 hrs by sulforhodami...	25882519
MDA-MB-435	IC50	=	133.0	nM	6.88	Antiproliferative activity against human MDA-MB-435 cells after 48 hrs by sulfor...	25882519
HeLa	IC50	=	242.7	nM	6.62	Antiproliferative activity against human HeLa cells overexpressing wild type bet...	25882519
HeLa	IC50	=	301.8	nM	6.52	Antiproliferative activity against human HeLa cells after 48 hrs by sulforhodami...	25882519
Epidermal growth factor receptor	IC50	=	306.6	nM	6.51	Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF...	25882519
NON-PROTEIN TARGET	IC50	=	425.3	nM	6.37	Antiproliferative activity against human SKOV3 cells overexpressing wild type be...	25882519
NON-PROTEIN TARGET	IC50	=	509.0	nM	6.29	Antiproliferative activity against human SKOV3-MDR1-M6/6 cells overexpressing wi...	25882519
Unchecked	EC50	=	3786.0	nM	5.42	Induction of microtubule depolymerization in rat A10 cells after 18 hrs by indir...	25882519
NON-PROTEIN TARGET	IC50	=	15200.0	nM	4.82	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	Vascular endothelial growth factor receptor 2	2
25882519	10.1016/j.bmc.2015.03.061	Platelet-derived growth factor receptor beta	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	SK-OV-3	2
25882519	10.1016/j.bmc.2015.03.061	SR	1
25882519	10.1016/j.bmc.2015.03.061	Epidermal growth factor receptor	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	NCI-H460	1
25882519	10.1016/j.bmc.2015.03.061	NCI-H322M	1
25882519	10.1016/j.bmc.2015.03.061	NCI-H23	1
25882519	10.1016/j.bmc.2015.03.061	NCI-H226	1
25882519	10.1016/j.bmc.2015.03.061	HOP-62	1
25882519	10.1016/j.bmc.2015.03.061	A549	1

Data from ChEMBL 36 via Core Engine