Compound Detail
CHEMBL129862
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COc1cccc(CN2C(=O)N(Cc3cccc(OC)c3)N(Cc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL129862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POTVKRBLAIMCGT-CZNDPXEESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
5.53
ALogP
5
HBA
1
HBD
65.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.03
Ki 1 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| MT4 CHEMBL388 | EC50 | 6.03 | 6.03 | 930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.22 | nM | 9.66 | Inhibitory activity against HIV-1 Protease | 8558507 |
| MT4 | EC50 | = | 930.0 | nM | 6.03 | 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