Compound Detail
CHEMBL145927
4,4'-DIHYDROXYCHALCONE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL145927 |
| Name | 4,4'-DIHYDROXYCHALCONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZQLEXXZAVVCCA-XCVCLJGOSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
2.99
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.02
Ki 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor CHEMBL4081 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
| Tyrosinase CHEMBL3318 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Tyrosinase CHEMBL3318 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| B16 CHEMBL381 | IC50 | 4.31 | 4.31 | 48700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.23 | 4.23 | 59000.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.08 | 4.08 | 83000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor | IC50 | = | 0.96 | nM | 9.02 | Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a ... | - |
| Tyrosinase | Ki | = | 2900.0 | nM | 5.54 | Competitive inhibition of monophenolase activity of mushroom tyrosinase using as... | 20149498 |
| Tyrosinase | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine ... | 20149498 |
| B16 | IC50 | = | 48700.0 | nM | 4.31 | Inhibition of alpha-MSH-induced melanin production in mouse B16 cells after 48 h... | 20149498 |
| ADMET | IC50 | = | 59000.0 | nM | 4.23 | Inhibitory activity against phytohemagglutininin A-induced proliferation of huma... | 9822551 |
| Leishmania donovani | IC50 | = | 83000.0 | nM | 4.08 | Tested in vitro for anti-leishmanial activity against Leishmania donovani | 9822551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24275249 | 10.1016/j.ejmech.2013.10.073 | Molecular identity unknown | 4 |
| 20149498 | 10.1016/j.ejmech.2010.01.049 | Tyrosinase | 2 |
| 28655421 | 10.1016/j.bmcl.2017.01.053 | No relevant target | 2 |
| 20149498 | 10.1016/j.ejmech.2010.01.049 | B16 | 2 |
| 18032041 | 10.1016/j.bmcl.2007.10.114 | Unchecked | 2 |
| 16202584 | 10.1016/j.bmcl.2005.08.087 | Beta-amylase | 1 |
| 11277741 | 10.1021/np000496y | NON-PROTEIN TARGET | 1 |
| 11277741 | 10.1021/np000496y | HT-1080 | 1 |
| 9822551 | 10.1021/jm980410m | Leishmania donovani | 1 |
| 16202584 | 10.1016/j.bmcl.2005.08.087 | Alpha-amylase | 1 |
| - | 10.1007/s00044-009-9202-z | Mus musculus | 1 |
| - | 10.1007/s00044-012-0330-5 | Tissue factor | 1 |
| 16202584 | 10.1016/j.bmcl.2005.08.087 | Unchecked | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MCF7 | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MDA-MB-231 | 1 |
| 28655421 | 10.1016/j.bmcl.2017.01.053 | Xanthine dehydrogenase/oxidase | 1 |
| 9822551 | 10.1021/jm980410m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine