Compound Detail
CHEMBL4522729
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COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](N)C(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4522729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDBKOOGLFKOROO-JFKVGHNISA-N |
2
Targets
2
Activities
2
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
804.0
MW (Da)
4.75
ALogP
11
HBA
5
HBD
203.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.05
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.05 | 9.05 | 0.9 | 1 |
| Protease CHEMBL2366517 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18.49 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3091.38 | ng.hr.mL-1 | Rattus norvegicus |
| AUClast | 6.0 | % | Rattus norvegicus |
| Cmax | 6.0 | nM | Rattus norvegicus |
| Cmax | 990.0 | nM | Rattus norvegicus |
| T1/2 | 500.0 | hr | - |
| T1/2 | 500.0 | hr | - |
| T1/2 | 500.0 | hr | - |
| Tmax | 1.5 | hr | Rattus norvegicus |
| Tmax | 0.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.9 | nM | 9.05 | Antiviral activity against HIV1 NL4-3 infected in human MT2 cells assessed as re... | 30938524 |
| Protease | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HIV1 protease activity | 30938524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30938524 | 10.1021/acs.jmedchem.9b00002 | ADMET | 9 |
| 30938524 | 10.1021/acs.jmedchem.9b00002 | No relevant target | 6 |
| 30938524 | 10.1021/acs.jmedchem.9b00002 | Protease | 1 |
| 30938524 | 10.1021/acs.jmedchem.9b00002 | Human immunodeficiency virus 1 | 1 |
| 30938524 | 10.1021/acs.jmedchem.9b00002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine