Compound Detail
CHEMBL266398
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COc1ccc(S(=O)(=O)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL266398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKSBXYJLBFHCCJ-YTCPBCGMSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
659.8
MW (Da)
2.25
ALogP
8
HBA
4
HBD
168.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 7.27 | 7.12 | 54.0 | 2 |
| MT2 CHEMBL614184 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 454.66 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 2.4 | nM | 8.62 | Inhibitory activity against HIV-1 protease | 8568831 |
| CCRF-CEM | IC50 | = | 54.0 | nM | 7.27 | Antiviral activity against CEM cells | 8568831 |
| CCRF-CEM | IC50 | = | 107.0 | nM | 6.97 | In vitro inhibitory activity against replication of HIV type-1 virus in CEM cell... | 8568831 |
| MT2 | IC50 | = | 150.0 | nM | 6.82 | 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 |
| 8568831 | 10.1021/jm950576c | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine