Compound Detail

CHEMBL241591

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COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL241591
Phase	Preclinical
Structure Type	MOL
InChI Key	FUASSFFRJZEPLA-CMDGGOBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

268.3

MW (Da)

3.61

ALogP

HBA

HBD

46.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	4.73	4.73	18600.0	1
MCF7 CHEMBL387	IC50	4.59	4.59	25500.0	1
HCT-116 CHEMBL394	IC50	4.43	4.43	37300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	18600.0	nM	4.73	Antiproliferative activity against human CCL186 cells	17804245
MCF7	IC50	=	25500.0	nM	4.59	Antiproliferative activity against human MCF7 cells	17804245
HCT-116	IC50	=	37300.0	nM	4.43	Antiproliferative activity against human HCT116 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
34971877	10.1016/j.bmc.2021.116589	RAW264.7	2
17804245	10.1016/j.bmc.2007.07.042	ADMET	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
34971877	10.1016/j.bmc.2021.116589	ADMET	1

Data from ChEMBL 36 via Core Engine