Compound Detail
CHEMBL431174
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C/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(/C(C)=N/O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL431174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSJWUPABAZONGV-LGGPEFAKSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
620.8
MW (Da)
5.47
ALogP
7
HBA
4
HBD
129.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.74 | 10.74 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 60.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.018 | nM | 10.74 | Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent p... | 9622543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622543 | 10.1021/jm9704199 | MT2 | 2 |
| 9622543 | 10.1021/jm9704199 | Human immunodeficiency virus type 1 protease | 1 |
| 9622543 | 10.1021/jm9704199 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine