Compound Detail
CHEMBL4208792
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COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](OC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@@H](N)Cc1ccccc1)C(C)(C)C.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4208792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDXKVOHQSDQPTJ-JWNSJVFJSA-N |
| Parent Compound | CHEMBL4302656 |
| Active Moiety | CHEMBL4302656 |
1
Targets
1
Activities
1
Assay Types
12
PK Parameters
4
Publications
0
Known Names
Molecular Properties
704.9
MW (Da)
4.61
ALogP
10
HBA
4
HBD
174.2
PSA (Ų)
0.11
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11.28 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 55.68 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 8.0 | nM | Rattus norvegicus |
| Cmax | 68.0 | nM | Rattus norvegicus |
| F | 0.83 | % | Rattus norvegicus |
| T1/2 | 376.4 | hr | - |
| T1/2 | 334.3 | hr | - |
| T1/2 | 6.6 | hr | - |
| T1/2 | 1.317 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | EC50 | = | 1.8 | nM | 8.74 | Inhibition of HIV1 NL4-3 protease assessed as decrease in viral replication in h... | 29693401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29693401 | 10.1021/acs.jmedchem.8b00277 | Rattus norvegicus | 10 |
| 29693401 | 10.1021/acs.jmedchem.8b00277 | No relevant target | 6 |
| 29693401 | 10.1021/acs.jmedchem.8b00277 | ADMET | 5 |
| 29693401 | 10.1021/acs.jmedchem.8b00277 | Protease | 1 |
Data from ChEMBL 36 via Core Engine