Compound Detail
CHEMBL113090
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC[C@H]2OCC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL113090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXHKUQJOWIKKIH-LNDVOCBLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.8
MW (Da)
4.05
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of HIV-1 replication in infected MT-4 human T-lymphoid cells. | 8765511 |
| Protease | IC50 | = | 17.0 | nM | 7.77 | Inhibition of HIV1 protease | 19323561 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 17.0 | nM | 7.77 | Inhibition of HIV-1 protease | 34213340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8765511 | 10.1021/jm960128k | Human immunodeficiency virus 1 | 1 |
| 19323561 | 10.1021/jm900064c | Protease | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine