Compound Detail
CHEMBL1222279
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Basic Information
| ChEMBL ID | CHEMBL1222279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSCDHFLVIQHIHK-FLIBITNWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
1
Known Names
Molecular Properties
278.3
MW (Da)
1.69
ALogP
5
HBA
1
HBD
72.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.57 | 4.57 | 27000.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.53 | 4.53 | 29850.0 | 1 |
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | IC50 | 4.08 | 4.08 | 82320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of human recombinant MAO-B after 15 mins | 20650633 |
| Amine oxidase [flavin-containing] B | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of human recombinant MAOB by amplex red assay | 21742494 |
| Amine oxidase [flavin-containing] A | IC50 | = | 29850.0 | nM | 4.53 | Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conver... | 21742494 |
| CDGSH iron-sulfur domain-containing protein 1 | IC50 | = | 82320.0 | nM | 4.08 | Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged ... | 21782425 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20650633 | 10.1016/j.bmcl.2010.06.128 | Amine oxidase [flavin-containing] B | 1 |
| 21742494 | 10.1016/j.bmcl.2011.06.060 | Amine oxidase [flavin-containing] B | 1 |
| 21742494 | 10.1016/j.bmcl.2011.06.060 | Amine oxidase [flavin-containing] A | 1 |
| 21782425 | 10.1016/j.bmcl.2011.06.111 | CDGSH iron-sulfur domain-containing protein 1 | 1 |
Data from ChEMBL 36 via Core Engine