Compound Detail
CHEMBL227561
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Basic Information
| ChEMBL ID | CHEMBL227561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIINIOLNGCQCSM-IZZDOVSWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
242.7
MW (Da)
4.24
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 5.16 | 5.16 | 6960.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.02 | 4.02 | 94700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin | 37315474 |
| Entamoeba histolytica | IC50 | = | 6960.0 | nM | 5.16 | Antiamnesic activity against Entamoeba histolytica HM1:IMSS after 72 hrs by micr... | 22658085 |
| HepG2 | IC50 | = | 94700.0 | nM | 4.02 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 22658085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18280009 | 10.1016/j.ejmech.2007.12.027 | Ogataea angusta | 17 |
| 18280009 | 10.1016/j.ejmech.2007.12.027 | Saccharomyces cerevisiae | 13 |
| 22658085 | 10.1016/j.ejmech.2012.03.049 | HepG2 | 5 |
| 17007965 | 10.1016/j.ejmech.2006.08.012 | Candida albicans | 3 |
| 18280009 | 10.1016/j.ejmech.2007.12.027 | Kluyveromyces lactis | 3 |
| 18584918 | 10.1016/j.ejmech.2008.05.010 | Staphylococcus aureus | 2 |
| 18584918 | 10.1016/j.ejmech.2008.05.010 | Escherichia coli | 1 |
| 22608392 | 10.1016/j.bmcl.2012.04.108 | 3T3-L1 | 1 |
| 22658085 | 10.1016/j.ejmech.2012.03.049 | Unchecked | 1 |
| 22658085 | 10.1016/j.ejmech.2012.03.049 | Entamoeba histolytica | 1 |
| 30106292 | 10.1021/acs.jmedchem.8b00657 | No relevant target | 1 |
| 30106292 | 10.1021/acs.jmedchem.8b00657 | Stromal cell-derived factor 1 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1B1 | 1 |
Data from ChEMBL 36 via Core Engine