Compound Detail
CHEMBL50945
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CC(C)CN(C[C@@H](O)[C@@H](/C=C/[C@@H](C[S+]([O-])c1ccc2ccccc2c1)NS(C)(=O)=O)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
Basic Information
| ChEMBL ID | CHEMBL50945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGAXKIBBLQOPDQ-OBBMFGNWSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
698.0
MW (Da)
4.57
ALogP
7
HBA
3
HBD
152.9
PSA (Ų)
0.09
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Ki 1 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| MT2 CHEMBL614184 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.47 | 6.375 | 340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.38 | nM | 9.42 | Inhibitory activity against HIV-1 protease | 12699395 |
| MT2 | IC50 | = | 160.0 | nM | 6.8 | Anti-HIV activity based on inhibition of HIV-1 induced cytopathogenicity in MT-2... | 12699395 |
| Human immunodeficiency virus | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against wild type strain,HIV104pre. | 12699395 |
| Human immunodeficiency virus 1 | IC50 | = | 340.0 | nM | 6.47 | Anti-HIV activity against multidrug resistant HIV JSL strain by inhibition of HI... | 12699395 |
| Human immunodeficiency virus 1 | IC50 | = | 520.0 | nM | 6.28 | Anti-HIV activity against multidrug resistant HIV MM strain by inhibition of HIV... | 12699395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699395 | 10.1021/jm020537i | Human immunodeficiency virus 1 | 3 |
| 12699395 | 10.1021/jm020537i | MT2 | 2 |
| 12699395 | 10.1021/jm020537i | Unchecked | 1 |
| 12699395 | 10.1021/jm020537i | Human immunodeficiency virus type 1 protease | 1 |
| 12699395 | 10.1021/jm020537i | Human immunodeficiency virus | 1 |
Data from ChEMBL 36 via Core Engine