Compound Detail

CHEMBL3597131

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CCOc1ccc(-c2nc(NC(C)=O)sc2-c2cc(OC)c(OC)c(OC)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3597131
Phase	Preclinical
Structure Type	MOL
InChI Key	KJPVCPHGEGXVBV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

4.86

ALogP

HBA

HBD

78.9

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.99	7.94	10.2	2
HCT-116 CHEMBL394	IC50	7.99	7.99	10.2	1
HepG2 CHEMBL395	IC50	7.21	7.21	60.9	1
SK-OV-3 CHEMBL614925	IC50	6.78	6.78	167.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	10.2	nM	7.99	Antiproliferative activity against human A2780S cells after 48 hrs by MTT assay	25937236
HCT-116	IC50	=	10.2	nM	7.99	Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay	25937236
NON-PROTEIN TARGET	IC50	=	13.0	nM	7.89	Antiproliferative activity against human SMMC-7221 cells after 48 hrs by MTT ass...	25937236
HepG2	IC50	=	60.9	nM	7.21	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	25937236
SK-OV-3	IC50	=	167.0	nM	6.78	Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay	25937236

PubMed	DOI	Target Context	# Activities
25937236	10.1016/j.bmc.2015.04.055	NON-PROTEIN TARGET	2
25937236	10.1016/j.bmc.2015.04.055	SK-OV-3	1
25937236	10.1016/j.bmc.2015.04.055	HepG2	1
25937236	10.1016/j.bmc.2015.04.055	HCT-116	1

Data from ChEMBL 36 via Core Engine