Compound Detail
CHEMBL82880
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CN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL82880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWFPHTFCMXOFGJ-XMMPIXPASA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.1
MW (Da)
5.75
ALogP
4
HBA
0
HBD
57.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.3 | 7.3567 | 5.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... | 11549450 |
| C-C chemokine receptor type 5 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... | 11549449 |
| C-C chemokine receptor type 5 | IC50 | = | 3396.25 | nM | 5.47 | Antagonist activity at Homo sapiens (human) CCR5 receptor | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11549450 | 10.1016/s0960-894x(01)00492-9 | C-C chemokine receptor type 5 | 1 |
| 11549449 | 10.1016/s0960-894x(01)00491-7 | C-C chemokine receptor type 5 | 1 |
| - | 10.1007/s00044-011-9863-2 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine