Compound Detail

CHEMBL582830

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COc1ccc(OC)c(NC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL582830
Phase	Preclinical
Structure Type	MOL
InChI Key	GLAGCVLUFNSSLD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.4

MW (Da)

3.47

ALogP

HBA

HBD

73.9

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-8 CHEMBL613510	IC50	6.82	6.82	150.0	1
HL-60 CHEMBL383	IC50	6.55	6.55	280.0	1
MDA-MB-435 CHEMBL614697	IC50	6.41	6.41	390.0	1
SF-295 CHEMBL614908	IC50	6.41	6.41	390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-8	IC50	=	150.0	nM	6.82	Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay	19947600
HL-60	IC50	=	280.0	nM	6.55	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	19947600
SF-295	IC50	=	390.0	nM	6.41	Cytotoxicity against human SF295 cells after 72 hrs by MTT assay	19947600
MDA-MB-435	IC50	=	390.0	nM	6.41	Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay	19947600

PubMed	DOI	Target Context	# Activities
19947600	10.1021/jm900865m	PBMC	5
19947600	10.1021/jm900865m	ADMET	1
19947600	10.1021/jm900865m	SF-295	1
19947600	10.1021/jm900865m	HCT-8	1
19947600	10.1021/jm900865m	MDA-MB-435	1
19947600	10.1021/jm900865m	HL-60	1

Data from ChEMBL 36 via Core Engine