Compound Detail
CHEMBL2115205
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2115205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHSSQFJZPOJIOL-CDTAUBPISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
3.46
ALogP
6
HBA
5
HBD
119.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 4.63 | 4.63 | 23400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 23400.0 | nM | 4.63 | In vitro inhibition of HIV protease, using a peptide hydrolysis assay | 1635054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1635054 | 10.1021/jm00092a002 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine