Compound Detail
CHEMBL448032
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CC(=O)N[C@H](CSc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
Basic Information
| ChEMBL ID | CHEMBL448032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHNXHPYTVFRSSV-XTMUJBCUSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
712.9
MW (Da)
4.83
ALogP
7
HBA
4
HBD
127.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.2 | 7.48 | 6.3 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 6.3 | nM | 8.2 | Antiviral activity against nelfinavir-resistant HIV1 NL432 | 18426195 |
| Human immunodeficiency virus 1 | EC50 | = | 14.0 | nM | 7.85 | Antiviral activity against HIV1 3B in presence of 10% fetal calf serum | 18426195 |
| Human immunodeficiency virus 1 | EC50 | = | 17.0 | nM | 7.77 | Antiviral activity against HIV1 3B in human MT4 cells assessed as inhibition of ... | 18426195 |
| Human immunodeficiency virus 1 | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against wild type HIV1 NL432 | 18426195 |
| Human immunodeficiency virus 1 | EC50 | = | 52.0 | nM | 7.28 | Antiviral activity against ritonavir and nelfinavir-resistant HIV1 NL432 | 18426195 |
| Human immunodeficiency virus 1 | EC50 | = | 70.0 | nM | 7.16 | Antiviral activity against ritonavir-resistant HIV1 NL432 | 18426195 |
| Human immunodeficiency virus 1 | EC50 | = | 401.0 | nM | 6.4 | Antiviral activity against HIV1 3B in presence of 10% fetal calf serum and alpha... | 18426195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18426195 | 10.1021/jm701555p | Human immunodeficiency virus 1 | 11 |
| 18426195 | 10.1021/jm701555p | Protease | 1 |
| 18426195 | 10.1021/jm701555p | MT4 | 1 |
| 18426195 | 10.1021/jm701555p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine