Compound Detail

CHEMBL2048628

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CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2048628
Phase	Preclinical
Structure Type	MOL
InChI Key	VIGZKOVIECVYOJ-UHFFFAOYSA-N
Parent Compound	CHEMBL2079469
Active Moiety	CHEMBL2079469

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.6

MW (Da)

6.15

ALogP

HBA

HBD

67.8

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.21

EC50 1 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Free fatty acid receptor 1 CHEMBL1795180	Ki	8.21	8.21	6.2	1
Free fatty acid receptor 1 CHEMBL4422	Ki	7.75	7.75	18.0	1
Free fatty acid receptor 1 CHEMBL4422	EC50	7.58	7.58	26.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Free fatty acid receptor 1	Ki	=	6.2	nM	8.21	Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}met...	22428944
Free fatty acid receptor 1	Ki	=	18.0	nM	7.75	Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}met...	22428944
Free fatty acid receptor 1	EC50	=	26.0	nM	7.58	Agonist activity at human GPR40 receptor expressed in CHO cells assessed as incr...	22428944

PubMed	DOI	Target Context	# Activities
22428944	10.1021/jm2016123	HepG2	4
22428944	10.1021/jm2016123	Free fatty acid receptor 1	3
22428944	10.1021/jm2016123	ADMET	2
22428944	10.1021/jm2016123	No relevant target	1

Data from ChEMBL 36 via Core Engine