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Compound Detail

CHEMBL3904378

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CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC(C)C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904378
Phase Preclinical
Structure Type MOL
InChI Key NCLNWQUEXDPBNS-MHZLTWQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
6.57
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33NO3S
MW 475.65
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.04

Activity Summary

EC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 1.4 nM 8.85 Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 2... 27994752

Literature References

PubMed DOI Target Context # Activities
27994752 10.1021/acsmedchemlett.6b00331 Free fatty acid receptor 1 1

Data from ChEMBL 36 via Core Engine