Compound Detail
CHEMBL430891
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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL430891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEANBHANAKKWSL-NREVGYPESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
1
Known Names
Molecular Properties
736.9
MW (Da)
5.70
ALogP
7
HBA
5
HBD
155.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.52 | 8.52 | 3.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 3.0 | nM | 8.52 | Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay | 8426362 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 3.0 | nM | 8.52 | Inhibitory activity against recombinant HIV-1 Protease | 2213822 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 3.0 | nM | 8.52 | Inhibitory concentration against HIV-1 protease | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8426362 | 10.1021/jm00055a003 | Human immunodeficiency virus type 1 protease | 1 |
| 8426362 | 10.1021/jm00055a003 | Human immunodeficiency virus 1 | 1 |
| 8426362 | 10.1021/jm00055a003 | MT4 | 1 |
| 8426362 | 10.1021/jm00055a003 | ADMET | 1 |
| 2213822 | 10.1021/jm00172a002 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/S0960-894X(01)80173-6 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine