Compound Detail

CHEMBL3597141

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3597141
Phase	Preclinical
Structure Type	MOL
InChI Key	JGPNNMNVPIYQBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.5

MW (Da)

5.21

ALogP

HBA

HBD

49.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.19	7.19	64.0	1
SK-OV-3 CHEMBL614925	IC50	7.17	7.17	68.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.97	6.935	106.0	2
HepG2 CHEMBL395	IC50	6.43	6.43	368.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	64.0	nM	7.19	Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay	25937236
SK-OV-3	IC50	=	68.0	nM	7.17	Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay	25937236
NON-PROTEIN TARGET	IC50	=	106.0	nM	6.97	Antiproliferative activity against human A2780S cells after 48 hrs by MTT assay	25937236
NON-PROTEIN TARGET	IC50	=	126.0	nM	6.9	Antiproliferative activity against human SMMC-7221 cells after 48 hrs by MTT ass...	25937236
HepG2	IC50	=	368.0	nM	6.43	Antiproliferative activity against human HepG2 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	Unchecked	1
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