Compound Detail
CHEMBL306727
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CC(C)[C@@H]1NC(=O)/C=C\CCCOc2ccc(cc2)C[C@@H]([C@H](O)CN2CC3CCCCC3C[C@H]2C(=O)NC(C)(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL306727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOFHOBZEPRIFQH-GFMSVYRFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
610.8
MW (Da)
3.74
ALogP
6
HBA
4
HBD
120.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.44
IC50 1 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
| MT2 CHEMBL614184 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 7.3 | nM | 8.14 | In vitro inhibition HIV-1 IIIB protease. | - |
| MT2 | EC50 | = | 36.0 | nM | 7.44 | Effective concentration against HIV infected MT-2 cell line | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80074-8 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/S0960-894X(00)80074-8 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine