Compound Detail
CHEMBL167617
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Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(C)(C)C(=O)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])CSC1(C)C
Basic Information
| ChEMBL ID | CHEMBL167617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQXCOMZVJDKMLZ-BMPYYPOKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
819.0
MW (Da)
3.16
ALogP
12
HBA
4
HBD
237.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-SS CHEMBL614548 | EC50 | 9.62 | 9.62 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-SS | EC50 | = | 0.24 | nM | 9.62 | Inhibitory activity against HIV-1 IIIB in CEM-SS infected cells | 10206539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10206539 | 10.1016/s0960-894x(99)00089-x | CEM-SS | 2 |
| 10206539 | 10.1016/s0960-894x(99)00089-x | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine