Compound Detail

CHEMBL4787498

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CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4787498
Phase	Preclinical
Structure Type	MOL
InChI Key	LGIUHWQDGPFXSG-VWLOTQADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

499.7

MW (Da)

6.39

ALogP

HBA

HBD

49.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 8.92

Kd 1 meas. best 8.46

Ki 1 meas. best 8.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Free fatty acid receptor 1 CHEMBL5411	EC50	8.92	8.92	1.2	1
Free fatty acid receptor 1 CHEMBL1795180	EC50	8.77	8.77	1.7	1
Free fatty acid receptor 1 CHEMBL4422	Kd	8.46	8.46	3.5	1
Free fatty acid receptor 1 CHEMBL4422	EC50	8.21	8.1275	6.1	4
Free fatty acid receptor 1 CHEMBL4422	Ki	8.09	8.09	8.2	1

Parameter	Value	Units	Species
AUC	898.0	ng.hr.mL-1	Mus musculus
CL	9.3	mL.min-1.kg-1	Mus musculus
CL	20.0	mL.min-1.kg-1	Rattus norvegicus
CL	2.2	mL.min-1.kg-1	Canis lupus familiaris
Cmax	368.24	nM	Mus musculus
Cmax	1659.06	nM	Rattus norvegicus
Cmax	2201.41	nM	Canis lupus familiaris
F	21.0	%	Rattus norvegicus
F	46.0	%	Mus musculus
F	17.0	%	Canis lupus familiaris
T1/2	1.7	hr	Mus musculus
T1/2	1.6	hr	Rattus norvegicus
T1/2	3.8	hr	Canis lupus familiaris
T1/2	2.0	hr	Rattus norvegicus
T1/2	2.0	hr	Mus musculus
T1/2	2.0	hr	Canis lupus familiaris
Tmax	2.0	hr	Mus musculus
Tmax	0.5	hr	Rattus norvegicus
Tmax	2.0	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Free fatty acid receptor 1	EC50	=	1.2	nM	8.92	Agonist activity at Prolink-tagged mouse GPR40 fused with EA-tagged beta-arresti...	27749056
Free fatty acid receptor 1	EC50	=	1.7	nM	8.77	Agonist activity at Prolink-tagged rat GPR40 fused with EA-tagged beta-arrestin ...	27749056
Free fatty acid receptor 1	Kd	=	3.5	nM	8.46	Displacement of [3H]-(S)-2-(6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)bip...	27749056
Free fatty acid receptor 1	EC50	=	6.1	nM	8.21	Agonist activity at human recombinant full length GPR40 overexpressed in human H...	27749056
Free fatty acid receptor 1	EC50	=	8.0	nM	8.1	Agonist activity at human recombinant full length GPR40 overexpressed in human H...	27749056
Free fatty acid receptor 1	EC50	=	7.9	nM	8.1	Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused wit...	27749056
Free fatty acid receptor 1	EC50	=	8.0	nM	8.1	Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based ...	38039791
Free fatty acid receptor 1	Ki	=	8.2	nM	8.09	Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed ...	27749056

PubMed	DOI	Target Context	# Activities
27749056	10.1021/acs.jmedchem.6b00892	ADMET	46
27749056	10.1021/acs.jmedchem.6b00892	Free fatty acid receptor 1	16
27749056	10.1021/acs.jmedchem.6b00892	No relevant target	6
27749056	10.1021/acs.jmedchem.6b00892	Rattus norvegicus	4
27749056	10.1021/acs.jmedchem.6b00892	Mus musculus	3
27749056	10.1021/acs.jmedchem.6b00892	Peroxisome proliferator-activated receptor alpha	3
27749056	10.1021/acs.jmedchem.6b00892	Peroxisome proliferator-activated receptor delta	3
27749056	10.1021/acs.jmedchem.6b00892	Voltage-gated inwardly rectifying potassium channel KCNH2	2
27749056	10.1021/acs.jmedchem.6b00892	RXR alpha/PPAR gamma	2
27749056	10.1021/acs.jmedchem.6b00892	Peroxisome proliferator-activated receptor gamma	1
27749056	10.1021/acs.jmedchem.6b00892	Unchecked	1
38039791	10.1016/j.ejmech.2023.115990	Free fatty acid receptor 1	1

Data from ChEMBL 36 via Core Engine