Compound Detail
CHEMBL331363
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CC(C)[C@H](NC(=O)N(C)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cccnc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL331363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAFXFUOJGBYTOY-JIBQIMBESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
795.0
MW (Da)
3.69
ALogP
8
HBA
6
HBD
189.1
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 5.24
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.6 | nM | 8.8 | Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay | 8426362 |
| Human immunodeficiency virus 1 | EC50 | = | 5700.0 | nM | 5.24 | In vitro for inhibition of cytopathic effect of HIV-1 3B in MT-4 lymphocytes. | 8426362 |
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 |
Data from ChEMBL 36 via Core Engine