Compound Detail
CHEMBL5405856
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COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C(=O)N(C)C)cccc34)CC2)s1
Basic Information
| ChEMBL ID | CHEMBL5405856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUTGATJOERBTMC-HNNXBMFYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
2.08
ALogP
11
HBA
2
HBD
150.0
PSA (Ų)
0.41
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 2 CHEMBL3724 | IC50 | 6.59 | 6.59 | 257.0 | 1 |
| Lysophosphatidic acid receptor 2 CHEMBL4523464 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 4.67 | 4.67 | 21379.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.01 | - | Homo sapiens |
| Fu | 0.0213 | - | Mus musculus |
| Fu | 0.306 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 2 | IC50 | = | 257.04 | nM | 6.59 | Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as in... | 37017110 |
| Lysophosphatidic acid receptor 2 | IC50 | = | 3981.07 | nM | 5.4 | Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as i... | 37017110 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 21379.62 | nM | 4.67 | 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 | 8 |
| 37017110 | 10.1021/acs.jmedchem.2c02087 | Lysophosphatidic acid receptor 2 | 2 |
| 37017110 | 10.1021/acs.jmedchem.2c02087 | Lysophosphatidic acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine