Compound Detail
CHEMBL4442431
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C[C@@H](C(=O)[N-]S(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4442431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QICAUCDBOAKDNS-OGFXRTJISA-M |
| Parent Compound | CHEMBL189475 |
| Active Moiety | CHEMBL189475 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
1.09
ALogP
6
HBA
1
HBD
106.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of CXCR2 (unknown origin) | 30106578 |
| C-X-C chemokine receptor type 1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of CXCR1 (unknown origin) | 30106578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30106578 | 10.1021/acs.jmedchem.8b00875 | C-X-C chemokine receptor type 2 | 1 |
| 30106578 | 10.1021/acs.jmedchem.8b00875 | C-X-C chemokine receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine