Compound Detail

CHEMBL277845

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CC(C)CC(=O)c1c(O)cc(O)c(C(=O)CC(C)C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL277845
Phase	Preclinical
Structure Type	MOL
InChI Key	FKOJGSQCIDUOCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

3.26

ALogP

HBA

HBD

94.8

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.22

IC50 2 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cavia porcellus CHEMBL369	IC50	6.25	6.035	560.0	2
Free fatty acid receptor 1 CHEMBL4422	EC50	5.22	5.22	6000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cavia porcellus	IC50	=	560.0	nM	6.25	Inhibitory concentration of the Compound was tested against LTD4 induced contrac...	1560434
Cavia porcellus	IC50	=	1500.0	nM	5.82	Inhibitory activity of the Compound was tested against U-46619 induced contracti...	1560434
Free fatty acid receptor 1	EC50	=	6000.0	nM	5.22	Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay	18993064
Free fatty acid receptor 1	EC50	=	6025.6	nM	5.22	Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay	18993064

PubMed	DOI	Target Context	# Activities
1560434	10.1021/jm00085a006	Cavia porcellus	8
18993064	10.1016/j.bmcl.2008.10.085	Free fatty acid receptor 1	5
18993064	10.1016/j.bmcl.2008.10.085	Unchecked	1
22342146	10.1016/j.bmcl.2012.01.089	ACHN	1
22342146	10.1016/j.bmcl.2012.01.089	PANC-1	1
22342146	10.1016/j.bmcl.2012.01.089	Calu-1	1
22342146	10.1016/j.bmcl.2012.01.089	NCI-H460	1
22342146	10.1016/j.bmcl.2012.01.089	HCT-116	1

Data from ChEMBL 36 via Core Engine