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Compound Detail

CHEMBL4172853

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CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172853
Phase Preclinical
Structure Type MOL
InChI Key YAWLCJFQRMXZBB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

494.7
MW (Da)
5.00
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N2O4S
MW 494.66
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.77

Activity Summary

EC50 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 820.0 nM 6.09 Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase i... 29705709

Literature References

PubMed DOI Target Context # Activities
29705709 10.1016/j.ejmech.2018.04.023 Free fatty acid receptor 1 1

Data from ChEMBL 36 via Core Engine