Compound Detail
CHEMBL187459
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Basic Information
| ChEMBL ID | CHEMBL187459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSGBMMNDXFQXBM-MDZDMXLPSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
364.5
MW (Da)
6.25
ALogP
2
HBA
2
HBD
49.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.8
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | EC50 | 6.71 | 6.71 | 193.0 | 1 |
| Lysophosphatidic acid receptor 2 CHEMBL3724 | EC50 | 6.61 | 6.61 | 244.0 | 1 |
| Lysophosphatidic acid receptor 3 CHEMBL3250 | EC50 | 6.26 | 6.26 | 546.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | EC50 | = | 16.0 | nM | 7.8 | Concentration of compound (after 5 min of addition) that induce LPA expressed in... | 16033271 |
| Homo sapiens | IC50 | = | 18.0 | nM | 7.75 | Inhibitory concentration of compound (after 30 min of incubation) against LPA hu... | 16033271 |
| Lysophosphatidic acid receptor 1 | EC50 | = | 193.0 | nM | 6.71 | Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expres... | 16033271 |
| Lysophosphatidic acid receptor 2 | EC50 | = | 244.0 | nM | 6.61 | Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expres... | 16033271 |
| Lysophosphatidic acid receptor 3 | EC50 | = | 546.0 | nM | 6.26 | 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 | 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 |
Data from ChEMBL 36 via Core Engine