Compound Detail
CHEMBL78949
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O=C1N(Cc2cccc(Cn3ccnn3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
Basic Information
| ChEMBL ID | CHEMBL78949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYWFTCCQWGMFKY-NWJWHWDBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
627.8
MW (Da)
4.58
ALogP
7
HBA
3
HBD
123.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.96 | 9.96 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.11 | nM | 9.96 | Inhibitory activity against HIV protease | 9632373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9632373 | 10.1021/jm980103g | Human immunodeficiency virus type 1 protease | 1 |
| 9632373 | 10.1021/jm980103g | MT2 | 1 |
Data from ChEMBL 36 via Core Engine