Compound Detail
CHEMBL146222
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Basic Information
| ChEMBL ID | CHEMBL146222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMBDGDFCQUTEBF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
306.4
MW (Da)
4.25
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 8.46 | 8.165 | 3.5 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 5.25 | 5.25 | 5620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 1.778 | nM | 8.75 | Inhibition of human supersomes MAOB | 17034132 |
| Amine oxidase [flavin-containing] B | IC50 | = | 3.467 | nM | 8.46 | Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% | 11123983 |
| Amine oxidase [flavin-containing] B | IC50 | = | 13.49 | nM | 7.87 | Inhibition of rat brain MAOB | 17034132 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1584.89 | nM | 5.8 | Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10% | 11123983 |
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 5620.0 | nM | 5.25 | Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GT... | 27658793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034132 | 10.1021/jm060441e | Amine oxidase [flavin-containing] B | 2 |
| 11123983 | 10.1021/jm001028o | Amine oxidase [flavin-containing] A | 1 |
| 11123983 | 10.1021/jm001028o | Amine oxidase [flavin-containing] B | 1 |
| 27658793 | 10.1016/j.bmc.2016.09.016 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine