Compound Detail
CHEMBL333392
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O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)OCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL333392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKZRCEXYVFUNES-AENKNVQRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
5.67
ALogP
7
HBA
5
HBD
149.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.52
Ki 1 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.07 | 9.07 | 0.8 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.85 | nM | 9.07 | Inhibitory activity against HIV protease | 9934467 |
| CCRF-CEM | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against HIV-I 3b in CEM cells | 9934467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9934467 | 10.1016/s0960-894x(98)00657-x | Human immunodeficiency virus type 1 protease | 1 |
| 9934467 | 10.1016/s0960-894x(98)00657-x | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine