Compound Detail
CHEMBL188859
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Basic Information
| ChEMBL ID | CHEMBL188859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGXPAGSHLFJKFV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
5.85
ALogP
1
HBA
2
HBD
57.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Ki 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 3 CHEMBL3250 | Ki | 6.24 | 6.24 | 575.0 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | Ki | 6.1 | 6.1 | 788.0 | 1 |
| Lysophosphatidic acid receptor 3 CHEMBL3250 | IC50 | 5.82 | 5.82 | 1513.0 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 3 | Ki | = | 575.0 | nM | 6.24 | Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat he... | 16033271 |
| Lysophosphatidic acid receptor 1 | Ki | = | 788.0 | nM | 6.1 | Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat he... | 16033271 |
| Lysophosphatidic acid receptor 3 | IC50 | = | 1513.0 | nM | 5.82 | Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expres... | 16033271 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expres... | 16033271 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033271 | 10.1021/jm049609r | Lysophosphatidic acid receptor 1 | 3 |
| 16033271 | 10.1021/jm049609r | Lysophosphatidic acid receptor 2 | 3 |
| 16033271 | 10.1021/jm049609r | Lysophosphatidic acid receptor 3 | 3 |
| 16033271 | 10.1021/jm049609r | Unchecked | 1 |
| 16033271 | 10.1021/jm049609r | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine