Compound Detail
CHEMBL5397550
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COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5sc(C)nc5C)cccc34)CC2)s1
Basic Information
| ChEMBL ID | CHEMBL5397550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYHPWCVLZAKILQ-HNNXBMFYSA-N |
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
3
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
4.12
ALogP
12
HBA
2
HBD
142.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 2 CHEMBL3724 | IC50 | 9.6 | 9.6 | 0.3 | 1 |
| Lysophosphatidic acid receptor 2 CHEMBL4523464 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 230000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 56200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.65 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 117217.9 | nM | Mus musculus |
| Cmax | 32263.29 | nM | Mus musculus |
| F | 64.0 | % | Mus musculus |
| Fu | 0.0002 | - | Homo sapiens |
| Fu | 0.0372 | - | Mus musculus |
| Fu | 0.022 | - | Mus musculus |
| T1/2 | 1.88 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 2 | IC50 | = | 0.2512 | nM | 9.6 | Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as in... | 37017110 |
| Lysophosphatidic acid receptor 2 | IC50 | = | 6.918 | nM | 8.16 | Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as i... | 37017110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37017110 | 10.1021/acs.jmedchem.2c02087 | ADMET | 23 |
| 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