Compound Detail
CHEMBL245002
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CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(c2ccccc2)C(=O)O1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL245002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XESKRTWBOYRKRZ-PIGSMKKWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
614.7
MW (Da)
3.38
ALogP
6
HBA
4
HBD
137.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 6.88 | 6.88 | 131.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 131.4 | nM | 6.88 | Inhibition of Wild type HIV1 Protease by FRET based assay | 17696512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17696512 | 10.1021/jm070284z | Protease | 1 |
Data from ChEMBL 36 via Core Engine