Compound Detail
CHEMBL1255773
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Basic Information
| ChEMBL ID | CHEMBL1255773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZVRZRARFZZBCA-SOFGYWHQSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
2.99
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL2728 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.28 | 4.9167 | 5300.0 | 3 |
| MCF7 CHEMBL387 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Cyclooxygenase CHEMBL2095157 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of beta-glucuronidase (unknown origin) | 31835168 |
| NON-PROTEIN TARGET | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human HL60 cells by MTT assay | 25091929 |
| NON-PROTEIN TARGET | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human NALM6 cells by MTT assay | 25091929 |
| MCF7 | IC50 | = | 33000.0 | nM | 4.48 | Cytotoxicity against human MCF7 cells expressing antioxidant response element as... | 22239485 |
| NON-PROTEIN TARGET | IC50 | = | 61300.0 | nM | 4.21 | Cytotoxicity against human WM115 cells by MTT assay | 25091929 |
| Cyclooxygenase | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of cyclooxygenase in rat RBL1 cells | - |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of 5-lipoxygenase in rat RBL1 cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22239485 | 10.1021/jm2016073 | MCF7 | 8 |
| 20826087 | 10.1016/j.bmcl.2010.08.081 | HT-29 | 5 |
| 25091929 | 10.1016/j.bmcl.2014.07.027 | NON-PROTEIN TARGET | 3 |
| 20826087 | 10.1016/j.bmcl.2010.08.081 | Nucleic Acid | 1 |
| - | 10.1007/s00044-013-0745-7 | Cyclooxygenase | 1 |
| - | 10.1007/s00044-013-0745-7 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 1 |
Data from ChEMBL 36 via Core Engine