Compound Detail
CHEMBL4216648
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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](Cc1ccccc1)NC(=O)OC(OC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4216648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLHINWIUZQEOIU-HBALPVFWSA-N |
| Parent Compound | CHEMBL4302911 |
| Active Moiety | CHEMBL4302911 |
1
Targets
1
Activities
1
Assay Types
18
PK Parameters
4
Publications
0
Known Names
Molecular Properties
920.1
MW (Da)
5.88
ALogP
14
HBA
5
HBD
238.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | EC50 | 8.28 | 8.28 | 5.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1330.49 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3962.04 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 532.75 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1173.15 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1225.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1925.81 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 310.0 | nM | Rattus norvegicus |
| Cmax | 2160.0 | nM | Rattus norvegicus |
| Cmax | 124.0 | nM | Rattus norvegicus |
| F | 75.3 | % | Rattus norvegicus |
| T1/2 | 500.0 | hr | - |
| T1/2 | 500.0 | hr | - |
| T1/2 | 107.5 | hr | - |
| T1/2 | 0.9333 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Tmax | 1.7 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | EC50 | = | 5.3 | nM | 8.28 | 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 | 17 |
| 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