Compound Detail
CHEMBL71334
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CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL71334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEYGVCKWMFAJLI-CGQUYWBPSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
675.8
MW (Da)
2.17
ALogP
8
HBA
6
HBD
205.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
EC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Human rhinovirus A protease CHEMBL2857 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.9 | nM | 8.72 | Inhibitory concentration against recombinant HIV-1 protease expressed in Escheri... | 9216835 |
| Human rhinovirus A protease | IC50 | = | 6.3 | nM | 8.2 | Inhibitory concentration against recombinant HIV-2 protease expressed in Escheri... | 9216835 |
| Human immunodeficiency virus 1 | EC50 | = | 35.0 | nM | 7.46 | Inhibitory concentration against HIV-1 strain 111B in acutely infected C8166 T c... | 9216835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9216835 | 10.1021/jm9606608 | Human immunodeficiency virus type 1 protease | 1 |
| 9216835 | 10.1021/jm9606608 | Human rhinovirus A protease | 1 |
| 9216835 | 10.1021/jm9606608 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine