Compound Detail
CHEMBL248050
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Basic Information
| ChEMBL ID | CHEMBL248050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFWROKPXAPGNOY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
285.4
MW (Da)
4.93
ALogP
4
HBA
1
HBD
37.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.57 | 7.565 | 27.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.83 | 4.83 | 14791.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] B | IC50 | = | 27.54 | nM | 7.56 | Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] A | IC50 | = | 14791.08 | nM | 4.83 | Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] A | IC50 | = | 14851.0 | nM | 4.83 | Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B... | 20579890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17560783 | 10.1016/j.bmcl.2007.05.078 | ADMET | 4 |
| 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 |
| 17560783 | 10.1016/j.bmcl.2007.05.078 | Candida albicans | 1 |
| 17560783 | 10.1016/j.bmcl.2007.05.078 | Nakaseomyces glabratus | 1 |
| 17560783 | 10.1016/j.bmcl.2007.05.078 | Candida tropicalis | 1 |
| 17560783 | 10.1016/j.bmcl.2007.05.078 | Pichia kudriavzevii | 1 |
| 17560783 | 10.1016/j.bmcl.2007.05.078 | Candida parapsilosis | 1 |
| 17560783 | 10.1016/j.bmcl.2007.05.078 | [Candida] sake | 1 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine