Compound Detail
CHEMBL298120
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N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)[C@@H](CCc3ccccc3)[C@H](O)[C@@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL298120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMPFVGOGVVEABT-CPCREDONSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
4.50
ALogP
6
HBA
6
HBD
158.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.11 | 6.11 | 780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 780.0 | nM | 6.11 | Binding affinity against HIV protease | 9171880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171880 | 10.1021/jm970081i | Human immunodeficiency virus type 1 protease | 1 |
| 9171880 | 10.1021/jm970081i | Human immunodeficiency virus type 1 (RF/HAT ISOLATE) | 1 |
Data from ChEMBL 36 via Core Engine