Compound Detail
CHEMBL2374439
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COC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
Basic Information
| ChEMBL ID | CHEMBL2374439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRDQKOKQQIVXRZ-LMSSTIIKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
3.68
ALogP
7
HBA
4
HBD
151.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.59
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.59 | 6.59 | 258.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.2 | nM | 8.92 | Inhibition of HIV aspartyl protease | 16644213 |
| Human immunodeficiency virus 1 | EC50 | = | 258.0 | nM | 6.59 | Antiviral activity against HIV1 NL4-3 in MT4 cells | 16644213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16644213 | 10.1016/j.bmcl.2006.04.011 | Human immunodeficiency virus type 1 protease | 1 |
| 16644213 | 10.1016/j.bmcl.2006.04.011 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine