Compound Detail
CHEMBL79930
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CCN(C(=O)OC(C)(C)C)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL79930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQUMJWICVOFFEQ-RUZDIDTESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
529.8
MW (Da)
5.20
ALogP
5
HBA
0
HBD
70.2
PSA (Ų)
0.42
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.6 | 7.5467 | 25.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... | 11549450 |
| C-C chemokine receptor type 5 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... | 11549450 |
| C-C chemokine receptor type 5 | IC50 | = | 30.2 | nM | 7.52 | 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 | 2 |
| 11549450 | 10.1016/s0960-894x(01)00492-9 | Human immunodeficiency virus 1 | 2 |
| - | 10.1007/s00044-012-0138-3 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine