Compound Detail
CHEMBL418528
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1ccc(C(F)(F)F)cc1)NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL418528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPLFNBJIFTVVCM-JPWYNOASSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
681.8
MW (Da)
3.59
ALogP
6
HBA
4
HBD
147.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| MT2 CHEMBL614184 | IC50 | 6.94 | 6.94 | 116.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 293.34 | 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 | = | 2.3 | nM | 8.64 | Inhibitory activity against HIV-1 protease | 8568831 |
| CCRF-CEM | IC50 | = | 53.0 | nM | 7.28 | Antiviral activity against CEM cells | 8568831 |
| MT2 | IC50 | = | 116.0 | nM | 6.94 | Antiviral activity against MT-2 cells | 8568831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568831 | 10.1021/jm950576c | Human immunodeficiency virus type 1 protease | 1 |
| 8568831 | 10.1021/jm950576c | CCRF-CEM | 1 |
| 8568831 | 10.1021/jm950576c | MT2 | 1 |
| 8568831 | 10.1021/jm950576c | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine