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Compound Detail

CHEMBL4091211

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Cc1cccc(C)c1-c1cccc(COc2ccc(C(C#N)CC(=O)O)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091211
Phase Preclinical
Structure Type MOL
InChI Key FMFXNNHDCXSAPY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
5.69
ALogP
4
HBA
1
HBD
70.3
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO3S
MW 391.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.25

Activity Summary

EC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 110.0 nM 6.96 Agonist activity at human GPR40 expressed in CHO cells assessed as increase in i... 28277660

Literature References

PubMed DOI Target Context # Activities
28277660 10.1021/acs.jmedchem.6b01357 Free fatty acid receptor 1 1

Data from ChEMBL 36 via Core Engine