Compound Detail
CHEMBL313244
4-METHYLESCULETIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL313244 |
| Name | 4-METHYLESCULETIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVOJTUXGYQVLAJ-UHFFFAOYSA-N |
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
14
Publications
1
Known Names
Molecular Properties
192.2
MW (Da)
1.51
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.2
Kd 1 meas.
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 5.92 | 5.92 | 1190.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.2 | 5.2 | 6280.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.42 | 4.225 | 38300.0 | 2 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.19 | 4.19 | 64400.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 4.01 | 4.01 | 97400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 1190.0 | nM | 5.92 | Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human M... | 33218896 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 6280.0 | nM | 5.2 | Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human M... | 33218896 |
| Unchecked | IC50 | = | 38300.0 | nM | 4.42 | Inhibition kidney aldose reductase 2 by spectrophotometric analysis | 20805028 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 64400.0 | nM | 4.19 | Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis | 20805028 |
| Unchecked | IC50 | = | 94250.0 | nM | 4.03 | Inhibition of alpha-glucosidase using para-nitrophenyl substrate | 21053896 |
| U-937 | IC50 | = | 97400.0 | nM | 4.01 | Antiproliferative activity against human U937 cells assessed as incorporation of... | 22925447 |
| U-937 | IC50 | = | 97400.0 | nM | 4.01 | Antiproliferative activity against human U937 cells after 3 days | 26188907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22925447 | 10.1016/j.bmc.2012.07.043 | U-937 | 8 |
| 20805028 | 10.1016/j.bmcl.2010.08.038 | Unchecked | 3 |
| 22925447 | 10.1016/j.bmc.2012.07.043 | No relevant target | 2 |
| 26188907 | 10.1016/j.ejmech.2015.07.010 | U-937 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 33218896 | 10.1016/j.bmc.2020.115851 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 10411471 | 10.1021/jm990073x | Serine/threonine-protein kinase mTOR | 1 |
| 17316915 | 10.1016/j.ejmech.2006.12.023 | Xanthine dehydrogenase/oxidase | 1 |
| 20805028 | 10.1016/j.bmcl.2010.08.038 | Aldo-keto reductase family 1 member B1 | 1 |
| 20805028 | 10.1016/j.bmcl.2010.08.038 | Sorbitol dehydrogenase | 1 |
| 21053896 | 10.1021/jm100757r | Unchecked | 1 |
| 22014548 | 10.1016/j.bmcl.2011.09.094 | dTDP-4-dehydrorhamnose reductase | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
Data from ChEMBL 36 via Core Engine