Compound Detail
CHEMBL101560
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O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC1CCCC1
Basic Information
| ChEMBL ID | CHEMBL101560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMNROTOYYWSPDV-KHQGQIEXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
4.65
ALogP
5
HBA
4
HBD
107.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.48 | 9.48 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 0.3 | nM | 9.52 | Inhibition of HIV1 protease | 19323561 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.33 | nM | 9.48 | Inhibition of HIV-1 protease | 8423600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8423600 | 10.1021/jm00054a015 | Human immunodeficiency virus type 1 protease | 2 |
| 19323561 | 10.1021/jm900064c | Protease | 1 |
| 19323561 | 10.1021/jm900064c | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine