Compound Detail
CHEMBL464697
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Basic Information
| ChEMBL ID | CHEMBL464697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMHDTKUBDZUMNH-IZZDOVSWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
287.2
MW (Da)
4.35
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin | 37315474 |
| Entamoeba histolytica | IC50 | = | 1390.0 | nM | 5.86 | Antiamnesic activity against Entamoeba histolytica HMI:IMSS after 72 hrs by micr... | 18068273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22727643 | 10.1016/j.bmcl.2012.05.112 | Staphylococcus aureus | 2 |
| 18068273 | 10.1016/j.ejmech.2007.10.026 | Entamoeba histolytica | 1 |
| 22608392 | 10.1016/j.bmcl.2012.04.108 | 3T3-L1 | 1 |
| 37120997 | 10.1016/j.ejmech.2023.115409 | Mycobacterium tuberculosis | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1B1 | 1 |
Data from ChEMBL 36 via Core Engine