Compound Detail
CHEMBL3932828
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COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3ccccc3C(=O)O)cc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3932828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKSPRLPKCUVCGD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
6.48
ALogP
6
HBA
1
HBD
94.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 6.96 | 6.925 | 110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 | IC50 | = | 110.0 | nM | 6.96 | Antagonist activity at human LPA1 receptor | 34126459 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 130.0 | nM | 6.89 | 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 |
| 34126459 | 10.1016/j.ejmech.2021.113574 | Lysophosphatidic acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine