Compound Detail
CHEMBL278117
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O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CC[S+]([O-])c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL278117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYYACAFJPRJWFF-QGJJGRFCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
5.53
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.37
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.4 | 9.35 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.4 | nM | 9.4 | Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on C... | 12467630 |
| C-C chemokine receptor type 5 | IC50 | = | 0.5 | nM | 9.3 | 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 | 2 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | Human immunodeficiency virus 1 | 2 |
Data from ChEMBL 36 via Core Engine