Compound Detail

CHEMBL2042925

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COc1ccc(OC)c(/C=N/Nc2nc(NC3CCN(C)CC3)c3ccccc3n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2042925
Phase	Preclinical
Structure Type	MOL
InChI Key	WVYVWRXYLLLRRL-BUVRLJJBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

3.60

ALogP

HBA

HBD

83.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.55	5.55	2830.0	1
SGC-7901 CHEMBL614909	IC50	5.37	5.37	4240.0	1
NCI-H460 CHEMBL396	IC50	5.32	5.32	4760.0	1
HepG2 CHEMBL395	IC50	5.14	5.14	7170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	2830.0	nM	5.55	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	22727449
SGC-7901	IC50	=	4240.0	nM	5.37	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	22727449
NCI-H460	IC50	=	4760.0	nM	5.32	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	22727449
HepG2	IC50	=	7170.0	nM	5.14	Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay	22727449

PubMed	DOI	Target Context	# Activities
22727449	10.1016/j.ejmech.2012.05.039	NCI-H460	1
22727449	10.1016/j.ejmech.2012.05.039	HT-29	1
22727449	10.1016/j.ejmech.2012.05.039	HepG2	1
22727449	10.1016/j.ejmech.2012.05.039	SGC-7901	1

Data from ChEMBL 36 via Core Engine