Compound Detail
CHEMBL190484
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Basic Information
| ChEMBL ID | CHEMBL190484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIHXFYRABDDREX-ONEGZZNKSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
3.91
ALogP
2
HBA
2
HBD
49.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
EC50 2 meas. best 6.17
Ki 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 3 CHEMBL3250 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Lysophosphatidic acid receptor 3 CHEMBL3250 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Lysophosphatidic acid receptor 2 CHEMBL3724 | EC50 | 6.17 | 6.17 | 677.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Homo sapiens CHEMBL372 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.84 | 5.84 | 1460.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.53 | 5.53 | 2972.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 3 | Ki | = | 14.0 | nM | 7.85 | Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat he... | 16033271 |
| Lysophosphatidic acid receptor 3 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expres... | 16033271 |
| Lysophosphatidic acid receptor 2 | EC50 | = | 677.0 | nM | 6.17 | Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expres... | 16033271 |
| Homo sapiens | IC50 | = | 700.0 | nM | 6.16 | Inhibitory concentration of compound (after 30 min of incubation) against LPA hu... | 16033271 |
| Homo sapiens | EC50 | = | 1000.0 | nM | 6.0 | Concentration of compound (after 5 min of addition) that induce LPA expressed in... | 16033271 |
| Unchecked | Ki | = | 1460.0 | nM | 5.84 | Binding affinity for Lysophosphatidic acid receptor in PC-3 cells | 16033271 |
| Unchecked | IC50 | = | 2972.0 | nM | 5.53 | Inhibition of LPA-induced calcium transients in PC-3 cells | 16033271 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033271 | 10.1021/jm049609r | Homo sapiens | 3 |
| 16033271 | 10.1021/jm049609r | Unchecked | 3 |
| 16033271 | 10.1021/jm049609r | Lysophosphatidic acid receptor 2 | 3 |
| 16033271 | 10.1021/jm049609r | Lysophosphatidic acid receptor 3 | 3 |
| 16033271 | 10.1021/jm049609r | Lysophosphatidic acid receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine