Compound Detail
CHEMBL79504
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CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL79504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKMPPEHIIYDFBC-FIPDIQNESA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
591.6
MW (Da)
5.94
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.46 | 7.46 | 35.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... | 11549450 |
| C-C chemokine receptor type 5 | IC50 | = | 35.0 | nM | 7.46 | Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cell... | 11206473 |
| C-C chemokine receptor type 5 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... | 11549449 |
| C-C chemokine receptor type 5 | IC50 | = | 35.0 | nM | 7.46 | Binding affinity against C-C chemokine receptor type 5 stably expressed in Chine... | 11720851 |
| C-C chemokine receptor type 5 | IC50 | = | 35.0 | nM | 7.46 | Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5... | 11206474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11549450 | 10.1016/s0960-894x(01)00492-9 | C-C chemokine receptor type 5 | 1 |
| 11206473 | 10.1016/s0960-894x(00)00637-5 | C-C chemokine receptor type 5 | 1 |
| 11549449 | 10.1016/s0960-894x(01)00491-7 | C-C chemokine receptor type 5 | 1 |
| 11720851 | 10.1016/s0960-894x(01)00654-0 | C-C chemokine receptor type 5 | 1 |
| 11206474 | 10.1016/s0960-894x(00)00639-9 | C-C chemokine receptor type 5 | 1 |
| 11206474 | 10.1016/s0960-894x(00)00639-9 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine