Compound Detail
CHEMBL180274
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CN(C[C@@](C)(CCN1CCC2C(CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL180274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEDCJTYQQDVHAW-QOKKUKAESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
5.08
ALogP
6
HBA
0
HBD
104.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.48 | 6.48 | 333.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 5.3 | nM | 8.28 | Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cell... | 15686896 |
| Human immunodeficiency virus 1 | IC50 | = | 333.0 | nM | 6.48 | 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 | 1 |
| 15686896 | 10.1016/j.bmcl.2004.12.044 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine