Compound Detail
CHEMBL323882
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COc1ncccc1CN1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2c3ccccc3C[C@H]2O)[C@H](C(=O)NC(C)(C)C)C1
Basic Information
| ChEMBL ID | CHEMBL323882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMHZNRIVIFPIMI-CAXFYQCDSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
643.8
MW (Da)
2.88
ALogP
8
HBA
4
HBD
127.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 515.0 | nM | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.1 | nM | 8.96 | Inhibition of HIV-1 protease in vitro. | 10978186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10978186 | 10.1021/jm9903848 | Human immunodeficiency virus type 1 protease | 2 |
| 10978186 | 10.1021/jm9903848 | No relevant target | 2 |
| 10978186 | 10.1021/jm9903848 | Canis familiaris | 2 |
Data from ChEMBL 36 via Core Engine