Compound Detail

CHEMBL1773261

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Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1773261
Phase	Preclinical
Structure Type	MOL
InChI Key	RUPXKSLKGSSZCP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

345.4

MW (Da)

5.29

ALogP

HBA

HBD

49.3

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C23H23NO2
MW	345.44
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-0.56

Activity Summary

EC50 11 meas. best 7.95

Ki 1 meas. best 8.23

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Free fatty acid receptor 1 CHEMBL4422	Ki	8.23	8.23	5.9	1
Free fatty acid receptor 1 CHEMBL4422	EC50	7.95	7.7088	11.2	8
Free fatty acid receptor 1 CHEMBL5411	EC50	7.72	7.72	19.0	1
Free fatty acid receptor 4 CHEMBL5339	EC50	5.2	5.2	6309.6	2

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	2740.0	ng.hr.mL-1	Mus musculus
Cmax	6831.87	nM	Mus musculus
Tmax	0.25	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Free fatty acid receptor 1	Ki	=	5.888	nM	8.23	Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxad...	27074625
Free fatty acid receptor 1	EC50	=	11.22	nM	7.95	Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-...	27074625
Free fatty acid receptor 1	EC50	=	12.88	nM	7.89	Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin r...	22519963
Free fatty acid receptor 1	EC50	=	14.79	nM	7.83	Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium m...	24900217
Free fatty acid receptor 1	EC50	=	18.62	nM	7.73	Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium m...	24900217
Free fatty acid receptor 1	EC50	=	18.62	nM	7.73	Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed...	21854074
Free fatty acid receptor 1	EC50	=	18.62	nM	7.73	Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells asses...	22724451
Free fatty acid receptor 1	EC50	=	19.0	nM	7.72	Activation of FFA1 in mouse islets assessed as glucose-dependent insulin secreti...	24900217
Free fatty acid receptor 1	EC50	=	34.67	nM	7.46	Agonist activity at human FFA1 transfected in 1321N1 cells under serum-free cond...	24900217
Free fatty acid receptor 1	EC50	=	44.67	nM	7.35	Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium m...	24900217
Free fatty acid receptor 4	EC50	=	6309.57	nM	5.2	Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin ...	22519963
Free fatty acid receptor 4	EC50	=	6309.57	nM	5.2	Agonist activity at GPR120 assessed as stimulation of calcium mobilization	22724451

Literature References

PubMed	DOI	Target Context	# Activities
24900217	10.1021/ml100106c	Free fatty acid receptor 1	7
24900217	10.1021/ml100106c	Unchecked	3
22724451	10.1021/jm3002026	Mus musculus	3
27074625	10.1021/acs.jmedchem.6b00202	Free fatty acid receptor 1	3
24900217	10.1021/ml100106c	Peroxisome proliferator-activated receptor gamma	2
22519963	10.1021/jm300215x	Free fatty acid receptor 4	2
22519963	10.1021/jm300215x	Free fatty acid receptor 1	2
22724451	10.1021/jm3002026	Free fatty acid receptor 4	2
22724451	10.1021/jm3002026	Free fatty acid receptor 1	2
24900217	10.1021/ml100106c	Free fatty acid receptor 3	1
24900217	10.1021/ml100106c	Free fatty acid receptor 2	1
21854074	10.1021/jm2005699	Free fatty acid receptor 1	1
22724451	10.1021/jm3002026	Liver microsomes	1
22724451	10.1021/jm3002026	No relevant target	1

Data from ChEMBL 36 via Core Engine