Compound Detail
CHEMBL340958
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O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(Cc2ccoc2)N1Cc1ccc(CO)cc1
Basic Information
| ChEMBL ID | CHEMBL340958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVXGZVWGOFVUIM-FIRIVFDPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
4.09
ALogP
6
HBA
3
HBD
100.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
Ki 1 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.31 | 9.31 | 0.5 | 1 |
| MT4 CHEMBL388 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.49 | nM | 9.31 | Inhibitory activity against HIV-1 Protease | 8558507 |
| MT4 | EC50 | = | 100.0 | nM | 7.0 | In vitro effective concentration against MT-4 cell line | 8558507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8558507 | 10.1021/jm9507183 | Human immunodeficiency virus type 1 protease | 1 |
| 8558507 | 10.1021/jm9507183 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine