Compound Detail
CHEMBL72386
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CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL72386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCJXJZRHLYXSCU-UDTLMNODSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
654.9
MW (Da)
5.48
ALogP
5
HBA
4
HBD
110.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.1
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| MT2 CHEMBL614184 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.9 | nM | 9.05 | In vitro inhibition HIV-1 IIIB protease. | - |
| MT2 | EC50 | = | 8.0 | nM | 8.1 | 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