Compound Detail
CHEMBL489718
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Basic Information
| ChEMBL ID | CHEMBL489718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJVCKPFGGRPXTK-BJMVGYQFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
342.8
MW (Da)
5.29
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 890.0 | nM | 6.05 | Antitumor activity against human HCT-116 cells | 32603979 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production | 19378991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24169316 | 10.1016/j.bmc.2013.10.004 | Amine oxidase [flavin-containing] B | 2 |
| 19378991 | 10.1021/jm801590u | Amine oxidase [flavin-containing] B | 1 |
| 19378991 | 10.1021/jm801590u | Amine oxidase [flavin-containing] A | 1 |
| 19378991 | 10.1021/jm801590u | Unchecked | 1 |
| 32603979 | 10.1016/j.ejmech.2020.112374 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine