Compound Detail
CHEMBL3947597
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COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3ccc(C)cc3C(=O)O)cc2)cc(OC)c1C
Basic Information
| ChEMBL ID | CHEMBL3947597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJXKQOLFTMHFOA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
7.09
ALogP
5
HBA
1
HBD
85.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 | IC50 | = | 42.0 | nM | 7.38 | Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as re... | 27774128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27774128 | 10.1021/acsmedchemlett.6b00225 | Lysophosphatidic acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine