Compound Detail
CHEMBL461985
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Basic Information
| ChEMBL ID | CHEMBL461985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YETSBBYQOFXYGV-SSDOTTSWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
192.2
MW (Da)
1.80
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoamine oxidase CHEMBL2111442 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.42 | 4.42 | 38500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoamine oxidase | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of mouse brain monoamine oxidase | 30975503 |
| Amine oxidase [flavin-containing] A | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of human recombinant MAOA using kynuramine as substrate incubated for... | 30975503 |
| Amine oxidase [flavin-containing] B | IC50 | = | 38500.0 | nM | 4.42 | Inhibition of human recombinant MAOB using kynuramine as substrate incubated for... | 30975503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18636777 | 10.1021/np800192f | Choristoneura fumiferana | 1 |
| 18636777 | 10.1021/np800192f | Saccharomyces cerevisiae | 1 |
| 20038128 | 10.1021/np900650c | KB | 1 |
| 20038128 | 10.1021/np900650c | NON-PROTEIN TARGET | 1 |
| 20038128 | 10.1021/np900650c | NCI-H187 | 1 |
| 20038128 | 10.1021/np900650c | Mycobacterium tuberculosis | 1 |
| 20038128 | 10.1021/np900650c | Vero | 1 |
| 20038128 | 10.1021/np900650c | Human alphaherpesvirus 1 | 1 |
| 30975503 | 10.1016/j.bmc.2019.03.060 | Amine oxidase [flavin-containing] B | 1 |
| 30975503 | 10.1016/j.bmc.2019.03.060 | Amine oxidase [flavin-containing] A | 1 |
| 30975503 | 10.1016/j.bmc.2019.03.060 | Monoamine oxidase | 1 |
| 30975503 | 10.1016/j.bmc.2019.03.060 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine