Compound Detail
CHEMBL374237
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Basic Information
| ChEMBL ID | CHEMBL374237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXVGXDMYLCHKEL-JXAWBTAJSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
285.4
MW (Da)
4.79
ALogP
4
HBA
1
HBD
37.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.59
Ki 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL3254 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.59 | 6.59 | 257.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2756 | Ki | 5.52 | 5.52 | 3019.9 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.47 | 4.47 | 33884.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 100.0 | nM | 7.0 | Inhibition of bovine brain mitochondria MAOA | 17253676 |
| Amine oxidase [flavin-containing] B | IC50 | = | 257.04 | nM | 6.59 | Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] B | IC50 | = | 259.0 | nM | 6.59 | Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] B | Ki | = | 3019.95 | nM | 5.52 | Inhibition of bovine brain mitochondria MAOB | 17253676 |
| Amine oxidase [flavin-containing] A | IC50 | = | 33884.42 | nM | 4.47 | Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] A | IC50 | = | 34223.0 | nM | 4.47 | Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B... | 20579890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20579890 | 10.1016/j.bmc.2010.05.070 | Amine oxidase [flavin-containing] B | 2 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Amine oxidase [flavin-containing] A | 2 |
| 17253676 | 10.1021/jm060869d | Amine oxidase [flavin-containing] A | 1 |
| 17253676 | 10.1021/jm060869d | Amine oxidase [flavin-containing] B | 1 |
| 17253676 | 10.1021/jm060869d | Unchecked | 1 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine