Compound Detail
CHEMBL145059
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Basic Information
| ChEMBL ID | CHEMBL145059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPEXFAOKNGMYRZ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
3.15
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 5.98 | 5.98 | 1047.1 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.04 | 4.04 | 90400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 38.0 | nM | 7.42 | Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conve... | 24012182 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1047.13 | nM | 5.98 | Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% | 11123983 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of rat brain MAO-B | 24012182 |
| Amine oxidase [flavin-containing] A | IC50 | = | 90400.0 | nM | 4.04 | Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine conve... | 24012182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24012182 | 10.1016/j.bmcl.2013.08.071 | Unchecked | 2 |
| 24012182 | 10.1016/j.bmcl.2013.08.071 | Amine oxidase [flavin-containing] B | 2 |
| 24012182 | 10.1016/j.bmcl.2013.08.071 | Amine oxidase [flavin-containing] A | 2 |
| 11123983 | 10.1021/jm001028o | Amine oxidase [flavin-containing] A | 1 |
| 11123983 | 10.1021/jm001028o | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine