Compound Detail
CHEMBL330528
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O=S(=O)(c1ccccc1)N1C[C@H](CN2CCC3(CC2)C[S+]([O-])c2ccccc23)[C@@H](c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL330528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUMHTNIGQVOIEZ-ALIQMBEYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
4.25
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.58 | 7.36 | 26.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 26.0 | nM | 7.58 | Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [1... | 11591514 |
| C-C chemokine receptor type 5 | IC50 | = | 26.0 | nM | 7.58 | Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expres... | 11378372 |
| C-C chemokine receptor type 5 | IC50 | = | 120.0 | nM | 6.92 | Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expres... | 11378372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11378372 | 10.1016/s0960-894x(01)00232-3 | C-C chemokine receptor type 5 | 2 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine