Compound Detail
CHEMBL406493
A-76928 Enter ChEMBL ID:
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CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL406493 |
| Name | A-76928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPVWMQXBTCSLCB-UNHORJANSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
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
Ki 3 meas. best 8.89
EC50 1 meas. best 6.55
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.78 | 8.415 | 1.7 | 2 |
| Protease CHEMBL2366517 | IC50 | 7.82 | 7.82 | 15.1 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | EC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 1.3 | nM | 8.89 | Binding affinity to HIV1 protease | 18215016 |
| Human immunodeficiency virus type 1 protease | Ki | = | 1.66 | nM | 8.78 | Compound was evaluated for the inhibitory activity against HIV-1 protease | 8164249 |
| Human immunodeficiency virus type 1 protease | Ki | = | 9.0 | nM | 8.05 | Binding affinity to HIV1 protease V82A mutant | 18215016 |
| Protease | IC50 | = | 15.14 | nM | 7.82 | Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibi... | 19616874 |
| Human immunodeficiency virus type 1 protease | EC50 | = | 280.0 | nM | 6.55 | 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 |
| 12061879 | 10.1021/jm0105833 | Human immunodeficiency virus type 1 protease | 1 |
| 18215016 | 10.1021/jm701170f | Protease | 1 |
| 18215016 | 10.1021/jm701170f | Human immunodeficiency virus type 1 protease | 1 |
| 18215016 | 10.1021/jm701170f | Unchecked | 1 |
| 19616874 | 10.1016/j.ejmech.2009.05.016 | Protease | 1 |
Data from ChEMBL 36 via Core Engine