Compound Detail
CHEMBL209452
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COc1cc(C(=O)N[C@@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL209452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQQGWSHSBOBISV-NBWQQBAWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
716.9
MW (Da)
4.91
ALogP
8
HBA
5
HBD
171.3
PSA (Ų)
0.07
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.85
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.85 | 7.745 | 14.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.5 | nM | 9.3 | Inhibition of HIV aspartyl protease | 16644213 |
| Human immunodeficiency virus 1 | EC50 | = | 14.0 | nM | 7.85 | Antiviral activity against HIV1 NL4-3 in MT4 cells | 16644213 |
| Human immunodeficiency virus 1 | EC50 | = | 23.0 | nM | 7.64 | Antiviral activity against HIV1 multi PI resistant strain 4596 | 16644213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16644213 | 10.1016/j.bmcl.2006.04.011 | Human immunodeficiency virus 1 | 2 |
| 16644213 | 10.1016/j.bmcl.2006.04.011 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine