Compound Detail
CHEMBL5419697
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C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2ccn(C)c12
Basic Information
| ChEMBL ID | CHEMBL5419697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKJVWHRDHHMFQB-AWEZNQCLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
483.4
MW (Da)
3.08
ALogP
7
HBA
1
HBD
83.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 2 CHEMBL3724 | IC50 | 5.09 | 5.09 | 8128.3 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 4.91 | 4.91 | 12302.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 2 | IC50 | = | 8128.31 | nM | 5.09 | Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as in... | 37017110 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 12302.69 | nM | 4.91 | 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