Compound Detail
CHEMBL510136
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CC(=O)N[C@H](CS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
Basic Information
| ChEMBL ID | CHEMBL510136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYWNZCXQNAGWLE-XTMUJBCUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
744.9
MW (Da)
3.51
ALogP
8
HBA
4
HBD
162.0
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.4
IC50 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 0.09 | nM | 10.05 | Inhibition of HIV1 protease | 18426195 |
| Human immunodeficiency virus 1 | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against HIV1 3B in human MT4 cells assessed as inhibition of ... | 18426195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18426195 | 10.1021/jm701555p | Protease | 2 |
| 18426195 | 10.1021/jm701555p | Human immunodeficiency virus 1 | 1 |
| 18426195 | 10.1021/jm701555p | MT4 | 1 |
| 18426195 | 10.1021/jm701555p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine