Compound Detail
CHEMBL450658
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COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2N)C1=O)C(C)(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL450658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCSCIPINWYQSBU-BRMVZZOJSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
820.0
MW (Da)
5.96
ALogP
8
HBA
5
HBD
179.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.4 | 7.9267 | 4.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 80.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1250.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 33.17 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 2.9 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Antiviral activity against wild-type HIV1 pNL4-3 infected in human MT4 cells aft... | 19323562 |
| Human immunodeficiency virus 1 | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against wild-type HIV1 pNL4-3 infected in human MT4 cells aft... | 19323562 |
| Human immunodeficiency virus 1 | EC50 | = | 21.0 | nM | 7.68 | Antiviral activity against HIV1 bearing protease gene with A17 mutation infected... | 19323562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19323562 | 10.1021/jm900044w | Rattus norvegicus | 5 |
| 19323562 | 10.1021/jm900044w | Human immunodeficiency virus 1 | 4 |
| 19323562 | 10.1021/jm900044w | Liver microsomes | 3 |
Data from ChEMBL 36 via Core Engine