Compound Detail
CHEMBL371523
DIBENZOYLMETHANE Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL371523 |
| Name | DIBENZOYLMETHANE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZZIMKJIVMHWJC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
3
Known Names
Molecular Properties
224.3
MW (Da)
3.14
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
Ki 2 meas. best 5.4
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 5.4 | 5.4 | 3950.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 4.58 | 4.58 | 26000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.51 | 4.51 | 30900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 3950.0 | nM | 5.4 | Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 26000.0 | nM | 4.58 | Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... | 15828829 |
| K562 | IC50 | = | 30900.0 | nM | 4.51 | Cytotoxicity against human K562 cells after 5 days by XTT assay | 18076140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828829 | 10.1021/jm049011j | Liver carboxylesterase 1 | 2 |
| 15828829 | 10.1021/jm049011j | Cocaine esterase | 1 |
| 15828829 | 10.1021/jm049011j | Acetylcholinesterase | 1 |
| 15828829 | 10.1021/jm049011j | Cholinesterase | 1 |
| 18076140 | 10.1021/np070332i | K562 | 1 |
| 18808096 | 10.1021/jm800718k | Hormone-sensitive lipase | 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 |
| 31336310 | 10.1016/j.ejmech.2019.07.034 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine