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Compound Detail

CHEMBL5280108

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COc1ccc(C(=O)NC2(C(=O)O)CCC(C)C2)cc1OCCc1cccc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5280108
Phase Preclinical
Structure Type MOL
InChI Key UQPWJEOVQHMWKE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.00
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NO5
MW 411.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 1
CHEMBL3819
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 1 IC50 = 100.0 nM 7.0 Antagonist activity at human LPA1 receptor 34126459

Literature References

PubMed DOI Target Context # Activities
34126459 10.1016/j.ejmech.2021.113574 Lysophosphatidic acid receptor 1 1

Data from ChEMBL 36 via Core Engine