Compound Detail
CHEMBL399353
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Basic Information
| ChEMBL ID | CHEMBL399353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKRVVZCXRBUGBO-XDJHFCHBSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
4.80
ALogP
5
HBA
1
HBD
46.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.62 | 5.62 | 2370.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.56 | 5.56 | 2760.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 2370.0 | nM | 5.62 | Inhibition of human recombinant MAOB expressed in baculovirus infected insect BT... | 20715818 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2373.0 | nM | 5.62 | Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] A | IC50 | = | 2760.0 | nM | 5.56 | Inhibition of human recombinant MAOA expressed in baculovirus infected insect BT... | 20715818 |
| Amine oxidase [flavin-containing] A | IC50 | = | 2762.0 | nM | 5.56 | 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 |
| 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 |
| 20715818 | 10.1021/jm100120s | Amine oxidase [flavin-containing] A | 1 |
| 20715818 | 10.1021/jm100120s | Amine oxidase [flavin-containing] B | 1 |
| 20715818 | 10.1021/jm100120s | Unchecked | 1 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Amine oxidase [flavin-containing] B | 1 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Amine oxidase [flavin-containing] A | 1 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine