Compound Detail

CHEMBL264661

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CC1(C)C(=O)c2c3c(c4c([nH]c5ccccc54)c2C1=O)C(=O)NC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL264661
Phase	Preclinical
Structure Type	MOL
InChI Key	AWMXYBMLNPKQHR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.3

MW (Da)

2.97

ALogP

HBA

HBD

79.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.77	5.77	1700.0	1
L1210 CHEMBL386	IC50	5.66	5.66	2200.0	1
HT-29 CHEMBL384	IC50	5.6	5.6	2500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	1700.0	nM	5.77	Cytotoxicity against human HCT116 cells after 4 hrs by microculture tetrazolium ...	18321713
L1210	IC50	=	2200.0	nM	5.66	Cytotoxicity against mouse L1210 cells after 4 hrs by microculture tetrazolium a...	18321713
HT-29	IC50	=	2500.0	nM	5.6	Cytotoxicity against human HT29 cells after 4 hrs by microculture tetrazolium as...	18321713

PubMed	DOI	Target Context	# Activities
18321713	10.1016/j.bmc.2008.02.061	Serine/threonine-protein kinase Chk1	2
18321713	10.1016/j.bmc.2008.02.061	L1210	1
18321713	10.1016/j.bmc.2008.02.061	HCT-116	1
18321713	10.1016/j.bmc.2008.02.061	HT-29	1
18321713	10.1016/j.bmc.2008.02.061	Proto-oncogene tyrosine-protein kinase Src	1

Data from ChEMBL 36 via Core Engine