Compound Detail
CHEMBL325181
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CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3occc3c2Cl)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL325181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFELAQKNFHLHDW-DFZQTQITSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
688.3
MW (Da)
4.27
ALogP
8
HBA
4
HBD
131.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 3936.0 | 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 | = | 0.25 | nM | 9.6 | 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