Compound Detail
CHEMBL406991
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CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1cccc2ccccc12)NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL406991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHPOVBOSIAASCU-RWSKJCERSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
647.9
MW (Da)
4.71
ALogP
6
HBA
4
HBD
124.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.57 | 6.53 | 270.0 | 2 |
| MT2 CHEMBL614184 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.2 | nM | 8.92 | Inhibitory activity against HIV-1 protease | 8568831 |
| CCRF-CEM | IC50 | = | 270.0 | nM | 6.57 | Antiviral activity against CEM cells | 8568831 |
| CCRF-CEM | IC50 | = | 323.0 | nM | 6.49 | In vitro inhibitory activity against replication of HIV type-1 virus in CEM cell... | 8568831 |
| MT2 | IC50 | = | 760.0 | nM | 6.12 | Antiviral activity against MT-2 cells | 8568831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568831 | 10.1021/jm950576c | CCRF-CEM | 2 |
| 8568831 | 10.1021/jm950576c | Human immunodeficiency virus type 1 protease | 1 |
| 8568831 | 10.1021/jm950576c | MT2 | 1 |
Data from ChEMBL 36 via Core Engine