Compound Detail
CHEMBL431852
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C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL431852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXSJHZDVAPTMRG-BHDXBOSCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
5.74
ALogP
6
HBA
0
HBD
96.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.2 | nM | 9.7 | Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [1... | 11591514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591514 | 10.1016/s0960-894x(01)00545-5 | C-C chemokine receptor type 5 | 1 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine