Compound Detail
CHEMBL5094690
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CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NCCc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5094690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQDZBUUIBWIGKU-NAQJMGRXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
900.1
MW (Da)
4.26
ALogP
11
HBA
5
HBD
197.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL3217397 | Ki | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | Ki | = | 41.0 | nM | 7.39 | Displacement of [125I]1-alpha from recombinant rhesus macaque CCR5 expressed in ... | 34027668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34027668 | 10.1021/acs.jmedchem.1c00408 | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine