Compound Detail
CHEMBL116107
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CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Cl)nc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL116107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEZWGZKGBARAAS-DUHWDHOOSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
648.2
MW (Da)
3.52
ALogP
7
HBA
4
HBD
118.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | - | 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 | = | 0.49 | nM | 9.31 | 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