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Compound Detail

CHEMBL5631605

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COc1cc(CN(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC2)cc(OC)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5631605
Phase Preclinical
Structure Type MOL
InChI Key XVKLEXCBBMNJAT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.16
ALogP
4
HBA
2
HBD
88.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2O5
MW 440.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 1
CHEMBL3819
 IC50 5.56 5.56 2750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 1 IC50 = 2750.0 nM 5.56 Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells ... 37639822

Literature References

PubMed DOI Target Context # Activities
37639822 10.1016/j.ejmech.2023.115749 Lysophosphatidic acid receptor 1 1

Data from ChEMBL 36 via Core Engine