Compound Detail
CHEMBL466535
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Cc1cc(N)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL466535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABHNHNZCHPWXFW-RIQJEONASA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
646.8
MW (Da)
2.81
ALogP
8
HBA
5
HBD
154.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.45
Ki 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.45 | 6.1175 | 357.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 23.0 | nM | 7.64 | Inhibition of Plasmodium falciparum plasmepsin-2 | 18952439 |
| Human immunodeficiency virus 1 | EC50 | = | 357.0 | nM | 6.45 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 450.0 | nM | 6.35 | Antiviral activity against HIV1 pNL4-3 infected in human MT4 cells assessed as i... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 1420.0 | nM | 5.85 | Antiviral activity against indinavir-resistant HIV1 harboring L10R/M46I/L63P/V82... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19954246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19954246 | 10.1021/jm9005115 | Human immunodeficiency virus 1 | 6 |
| 18952439 | 10.1016/j.bmc.2008.10.011 | Plasmepsin II | 1 |
| 18952439 | 10.1016/j.bmc.2008.10.011 | Protease | 1 |
| 19954246 | 10.1021/jm9005115 | Protease | 1 |
| 19954246 | 10.1021/jm9005115 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine