Compound Detail

CHEMBL3604205

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COc1ccc2c(c1)CCCN2c1ncnc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3604205
Phase	Preclinical
Structure Type	MOL
InChI Key	MHEDOFSFNFEZFX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.4

MW (Da)

3.72

ALogP

HBA

HBD

38.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.91

EC50 1 meas. best 7.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-435 CHEMBL614697	IC50	7.91	7.91	12.4	1
HeLa CHEMBL399	IC50	7.88	7.83	13.1	2
A-431 CHEMBL614069	IC50	7.79	7.79	16.3	1
SK-OV-3 CHEMBL614925	IC50	7.74	7.685	18.1	2
Unchecked CHEMBL612545	EC50	7.63	7.63	23.4	1
U-251 CHEMBL615022	IC50	7.56	7.56	27.8	1
Epidermal growth factor receptor CHEMBL203	IC50	7.31	7.31	48.9	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.27	7.27	54.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.95	6.95	111.1	1
Tubulin CHEMBL2095182	IC50	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-435	IC50	=	12.4	nM	7.91	Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ...	33647840
HeLa	IC50	=	13.1	nM	7.88	Cytotoxicity against human HeLa cells over expressing WT-beta3 assessed as reduc...	33647840
A-431	IC50	=	16.3	nM	7.79	Cytotoxicity against human A-431 cells assessed as reduction in cell viability b...	33647840
HeLa	IC50	=	16.8	nM	7.78	Cytotoxicity against human HeLa cells assessed as reduction in cell viability by...	33647840
SK-OV-3	IC50	=	18.1	nM	7.74	Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability...	33647840
Unchecked	EC50	=	23.4	nM	7.63	Induction of microtubule depolymerization in rat A10 cells incubated for over ni...	33647840
SK-OV-3	IC50	=	23.4	nM	7.63	Cytotoxicity against human SK-OV-3 cells over expressing MDR1-6/6 assessed as re...	33647840
U-251	IC50	=	27.8	nM	7.56	Cytotoxicity against human U-251 cells assessed as reduction in cell viability b...	33647840
Epidermal growth factor receptor	IC50	=	48.9	nM	7.31	Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF ...	33647840
Platelet-derived growth factor receptor beta	IC50	=	54.0	nM	7.27	Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed...	33647840
Vascular endothelial growth factor receptor 2	IC50	=	111.1	nM	6.95	Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VE...	33647840
Tubulin	IC50	=	1300.0	nM	5.89	Inhibition of tubulin (unknown origin) assembly pre-incubated for 15 mins before...	26242242

PubMed	DOI	Target Context	# Activities
33647840	10.1016/j.bmc.2021.116061	Unchecked	4
26242242	10.1016/j.bmc.2015.07.016	Tubulin	3
33647840	10.1016/j.bmc.2021.116061	HeLa	2
33647840	10.1016/j.bmc.2021.116061	SK-OV-3	2
26242242	10.1016/j.bmc.2015.07.016	KB	1
26242242	10.1016/j.bmc.2015.07.016	A549	1
26242242	10.1016/j.bmc.2015.07.016	NON-PROTEIN TARGET	1
26242242	10.1016/j.bmc.2015.07.016	DU-145	1
33647840	10.1016/j.bmc.2021.116061	Epidermal growth factor receptor	1
33647840	10.1016/j.bmc.2021.116061	Vascular endothelial growth factor receptor 2	1
33647840	10.1016/j.bmc.2021.116061	Platelet-derived growth factor receptor beta	1
33647840	10.1016/j.bmc.2021.116061	MDA-MB-435	1
33647840	10.1016/j.bmc.2021.116061	A-431	1
33647840	10.1016/j.bmc.2021.116061	U-251	1
33647840	10.1016/j.bmc.2021.116061	Chorioallantoic membrane	1

Data from ChEMBL 36 via Core Engine