Compound Detail
CHEMBL37118
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O=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)C(O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1
Basic Information
| ChEMBL ID | CHEMBL37118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYJOVSRJSPFVIV-LOYHVIPDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
5.12
ALogP
4
HBA
3
HBD
84.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.48 | 7.48 | 33.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 33.0 | nM | 7.48 | Inhibition constant of HIV protease inhibitors | 9888839 |
| Human immunodeficiency virus type 1 protease | Ki | = | 33.0 | nM | 7.48 | Binding affinity against HIV protease | 9171880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9888839 | 10.1021/jm9803626 | Human immunodeficiency virus type 1 protease | 1 |
| 9171880 | 10.1021/jm970081i | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine