Compound Detail
CHEMBL20602
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CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL20602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLJBBOCKDJKJMJ-MLKSZZLFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
4.67
ALogP
5
HBA
1
HBD
77.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.9 | nM | 9.05 | Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on C... | 12467630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12467630 | 10.1016/s0960-894x(02)00829-6 | C-C chemokine receptor type 5 | 1 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine