Compound Detail
CHEMBL322817
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Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Br)cc3)[C@@H](C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL322817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKSSDOVJRLDBOC-VXKWHMMOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
5.44
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Ki 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 6.0 | nM | 8.22 | Inhibitory activity against C-C chemokine receptor type 5 | 11585438 |
| C-C chemokine receptor type 5 | Ki | = | 23.0 | nM | 7.64 | Binding affinity towards C-C chemokine receptor type 5 | 11585438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585438 | 10.1021/jm0155401 | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine