Compound Detail

CHEMBL240097

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COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL240097
Phase	Preclinical
Structure Type	MOL
InChI Key	LKXRRDMOCXCYEB-VOTSOKGWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.5

MW (Da)

3.80

ALogP

HBA

HBD

51.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.37	5.37	4300.0	1
HCT-116 CHEMBL394	IC50	5.13	5.13	7400.0	1
ADMET CHEMBL612558	IC50	4.89	4.89	12900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	4300.0	nM	5.37	Antiproliferative activity against human MCF7 cells	17804245
HCT-116	IC50	=	7400.0	nM	5.13	Antiproliferative activity against human HCT116 cells	17804245
ADMET	IC50	=	12900.0	nM	4.89	Antiproliferative activity against human CCL186 cells	17804245

PubMed	DOI	Target Context	# Activities
17804245	10.1016/j.bmc.2007.07.042	MCF7	2
17804245	10.1016/j.bmc.2007.07.042	HCT-116	2
17804245	10.1016/j.bmc.2007.07.042	ADMET	1
17964170	10.1016/j.bmc.2007.10.006	ATP-dependent translocase ABCB1	1
18031869	10.1016/j.ejmech.2007.10.007	Staphylococcus aureus	1
18031869	10.1016/j.ejmech.2007.10.007	ADMET	1
18031869	10.1016/j.ejmech.2007.10.007	Escherichia coli	1

Data from ChEMBL 36 via Core Engine