Compound Detail
CHEMBL98954
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CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL98954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYXPKYLWOJGHAC-CMMBNUEMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
712.9
MW (Da)
1.72
ALogP
9
HBA
4
HBD
162.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.22 | nM | 9.66 | Inhibitory activity against HIV-1 protease | - |
| CCRF-CEM | IC50 | = | 43.0 | nM | 7.37 | Antiviral activity to inhibit viral replication of HIV-1 infected CEM cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00508-Q | CCRF-CEM | 2 |
| - | 10.1016/0960-894X(95)00508-Q | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine