Compound Detail
CHEMBL3219779
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CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3219779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMPXNWVXTASQGZ-FIUDAGRWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
886.1
MW (Da)
4.85
ALogP
11
HBA
5
HBD
197.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.21
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL3217397 | Ki | 6.82 | 6.82 | 151.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 6.21 | 6.21 | 622.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | Ki | = | 151.0 | nM | 6.82 | Displacement of [125I]-MIP-1alpha from CCR5 in rhesus monkey Chem-1 cell membran... | 23682308 |
| C-C chemokine receptor type 5 | IC50 | = | 622.0 | nM | 6.21 | Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as in... | 23682308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23682308 | 10.1039/c3md00080j | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine