Compound Detail
CHEMBL188081
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Basic Information
| ChEMBL ID | CHEMBL188081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAHLDJCENUPBQU-VOTSOKGWSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
236.2
MW (Da)
3.01
ALogP
2
HBA
2
HBD
66.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.08
Ki 2 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 3 CHEMBL3250 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.13 | 6.13 | 735.0 | 1 |
| Lysophosphatidic acid receptor 3 CHEMBL3250 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 3 | Ki | = | 370.0 | nM | 6.43 | Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat he... | 16033271 |
| Unchecked | Ki | = | 735.0 | nM | 6.13 | Binding affinity for Lysophosphatidic acid receptor in PC-3 cells | 16033271 |
| Lysophosphatidic acid receptor 3 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expres... | 16033271 |
| Unchecked | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of LPA-induced calcium transients in PC-3 cells | 16033271 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033271 | 10.1021/jm049609r | Unchecked | 3 |
| 16033271 | 10.1021/jm049609r | Lysophosphatidic acid receptor 3 | 3 |
| 16033271 | 10.1021/jm049609r | Lysophosphatidic acid receptor 1 | 2 |
| 16033271 | 10.1021/jm049609r | Lysophosphatidic acid receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine