Compound Detail
CHEMBL79530
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CCCN(C(=O)NCc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL79530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRRKFLBCLJVILR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
5.57
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... | 11549450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11549450 | 10.1016/s0960-894x(01)00492-9 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine