Compound Detail
CHEMBL4066904
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CC1=CCC[C@H]1NC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)CC(F)(F)F)c1O
Basic Information
| ChEMBL ID | CHEMBL4066904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRRKEERQDVZONE-CYBMUJFWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
4.00
ALogP
5
HBA
3
HBD
119.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 9.8 | 7.9 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 0.1585 | nM | 9.8 | Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombi... | 29406702 |
| C-X-C chemokine receptor type 2 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROa... | 29406702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29406702 | 10.1021/acs.jmedchem.7b01854 | C-X-C chemokine receptor type 2 | 2 |
| 29406702 | 10.1021/acs.jmedchem.7b01854 | MDCK-MDR1 | 1 |
| 29406702 | 10.1021/acs.jmedchem.7b01854 | No relevant target | 1 |
| 29406702 | 10.1021/acs.jmedchem.7b01854 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine