Compound Detail

CHEMBL4159377

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COc1cc2c(cc1CC1OC1(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4159377
Phase	Preclinical
Structure Type	MOL
InChI Key	KQAHNMXJYLBFJF-LROBGIAVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

3.83

ALogP

HBA

HBD

68.3

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	4.56	4.56	27400.0	1
HCT-116 CHEMBL394	IC50	4.54	4.54	29020.0	1
A549 CHEMBL392	IC50	4.53	4.53	29800.0	1
MCF7 CHEMBL387	IC50	4.51	4.51	30930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	27400.0	nM	4.56	Cytotoxicity against human PC3 cells assessed as growth inhibition after 48 hrs ...	29335212
HCT-116	IC50	=	29020.0	nM	4.54	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 48 h...	29335212
A549	IC50	=	29800.0	nM	4.53	Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs...	29335212
MCF7	IC50	=	30930.0	nM	4.51	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs...	29335212

PubMed	DOI	Target Context	# Activities
29335212	10.1016/j.ejmech.2018.01.006	PC-3	2
29335212	10.1016/j.ejmech.2018.01.006	A549	2
29335212	10.1016/j.ejmech.2018.01.006	MCF7	2
29335212	10.1016/j.ejmech.2018.01.006	HCT-116	2

Data from ChEMBL 36 via Core Engine