Compound Detail
CHEMBL179209
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CN(CC(C)(CCN1CCC2C(CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL179209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVBADJZHQGVACD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
620.8
MW (Da)
5.30
ALogP
7
HBA
0
HBD
113.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.7 | 8.19 | 2.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.48 | 7.0 | 33.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 2.0 | nM | 8.7 | Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cell... | 15686896 |
| C-C chemokine receptor type 5 | IC50 | = | 21.0 | nM | 7.68 | Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cell... | 15686896 |
| Human immunodeficiency virus 1 | IC50 | = | 33.0 | nM | 7.48 | Antiviral activity in an in vitro HIV replication assay | 15686896 |
| Human immunodeficiency virus 1 | IC50 | = | 300.0 | nM | 6.52 | Antiviral activity in an in vitro HIV replication assay | 15686896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686896 | 10.1016/j.bmcl.2004.12.044 | C-C chemokine receptor type 5 | 2 |
| 15686896 | 10.1016/j.bmcl.2004.12.044 | Human immunodeficiency virus 1 | 2 |
Data from ChEMBL 36 via Core Engine