Compound Detail
CHEMBL5517631
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CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C(C)(O)C(F)(F)F)n3)c2)C2(C)CN(C)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5517631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCFSRVSSTHWFNE-BBMPLOMVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
4.82
ALogP
6
HBA
2
HBD
82.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 6 CHEMBL4423 | IC50 | 9.21 | 8.405 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 6 | IC50 | = | 0.62 | nM | 9.21 | Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20... | 38727100 |
| C-C chemokine receptor type 6 | IC50 | = | 25.2 | nM | 7.6 | Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibiti... | 38727100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38727100 | 10.1021/acs.jmedchem.4c00186 | C-C chemokine receptor type 6 | 2 |
| 38727100 | 10.1021/acs.jmedchem.4c00186 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine