Compound Detail
CHEMBL3350051
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CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3350051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKIRXDARVDUJOP-JPRYDEJLSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
768.9
MW (Da)
3.86
ALogP
10
HBA
6
HBD
201.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.92
Ki 1 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.16 | nM | 9.8 | Compound was evaluated for the inhibitory activity against HIV-1 protease | 8164249 |
| Human immunodeficiency virus type 1 protease | EC50 | = | 120.0 | nM | 6.92 | Effective concentration of compound for inhibition of HIV 1 protease was determi... | 8164249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8164249 | 10.1021/jm00034a001 | Human immunodeficiency virus type 1 protease | 2 |
| 8164249 | 10.1021/jm00034a001 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine