Compound Detail
CHEMBL331829
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CC(C)[C@H](NC(=O)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CCc1ccccn1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL331829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIJDHPXDBFALDV-YRYQETGNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
734.9
MW (Da)
4.14
ALogP
7
HBA
5
HBD
162.4
PSA (Ų)
0.09
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.66
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 12.0 | nM | 7.92 | Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay | 8426362 |
| Human immunodeficiency virus 1 | EC50 | = | 2200.0 | nM | 5.66 | Compound was tested in vitro for inhibition of cytopathic effect of HIV-1 3B in ... | 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 |
Data from ChEMBL 36 via Core Engine