Compound Detail
CHEMBL191055
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Basic Information
| ChEMBL ID | CHEMBL191055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBDSUZSCJLRKPC-QGZVFWFLSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.4
MW (Da)
4.39
ALogP
8
HBA
3
HBD
165.9
PSA (Ų)
0.12
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.34
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 3 CHEMBL3250 | Ki | 6.7 | 6.7 | 202.0 | 1 |
| Lysophosphatidic acid receptor 3 CHEMBL3250 | IC50 | 6.34 | 6.34 | 454.0 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | Ki | 5.37 | 5.37 | 4300.0 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 3 | Ki | = | 202.0 | nM | 6.7 | Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat he... | 16033271 |
| Lysophosphatidic acid receptor 3 | IC50 | = | 454.0 | nM | 6.34 | Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expres... | 16033271 |
| Lysophosphatidic acid receptor 1 | Ki | = | 4300.0 | nM | 5.37 | Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat he... | 16033271 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 5500.0 | nM | 5.26 | 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 3 | 3 |
| 16033271 | 10.1021/jm049609r | Lysophosphatidic acid receptor 2 | 2 |
| 16033271 | 10.1021/jm049609r | PC-3 | 1 |
| 16033271 | 10.1021/jm049609r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine