Compound Detail

CHEMBL3597130

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3597130
Phase	Preclinical
Structure Type	MOL
InChI Key	JOJQAPUQXOJZSA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

5.25

ALogP

HBA

HBD

78.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.29	8.13	5.1	2
HepG2 CHEMBL395	IC50	7.39	7.39	40.6	1
HCT-116 CHEMBL394	IC50	7.3	7.3	50.5	1
SK-OV-3 CHEMBL614925	IC50	7.22	7.22	60.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	5.1	nM	8.29	Antiproliferative activity against human A2780S cells after 48 hrs by MTT assay	25937236
NON-PROTEIN TARGET	IC50	=	10.8	nM	7.97	Antiproliferative activity against human SMMC-7221 cells after 48 hrs by MTT ass...	25937236
HepG2	IC50	=	40.6	nM	7.39	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	25937236
HCT-116	IC50	=	50.5	nM	7.3	Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay	25937236
SK-OV-3	IC50	=	60.4	nM	7.22	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	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