Compound Detail
CHEMBL5404276
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Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4cnc(-c5ccccc5)s4)CC3)ncnc12
Basic Information
| ChEMBL ID | CHEMBL5404276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMCOMZPEYYHXRW-KRWDZBQOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
3.93
ALogP
9
HBA
1
HBD
91.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 2 CHEMBL3724 | IC50 | 6.89 | 6.89 | 128.8 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 4.82 | 4.82 | 15135.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 2 | IC50 | = | 128.82 | nM | 6.89 | Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as in... | 37017110 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 15135.61 | nM | 4.82 | Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as in... | 37017110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37017110 | 10.1021/acs.jmedchem.2c02087 | ADMET | 2 |
| 37017110 | 10.1021/acs.jmedchem.2c02087 | Lysophosphatidic acid receptor 2 | 1 |
| 37017110 | 10.1021/acs.jmedchem.2c02087 | Lysophosphatidic acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine