Compound Detail
CHEMBL1823802
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Basic Information
| ChEMBL ID | CHEMBL1823802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOTSAFIQXKKJRR-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
1.90
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.02
Ki 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | Ki | 6.39 | 6.39 | 409.0 | 1 |
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | IC50 | 5.02 | 5.02 | 9560.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.79 | 4.79 | 16060.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.58 | 4.58 | 26230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDGSH iron-sulfur domain-containing protein 1 | Ki | = | 409.0 | nM | 6.39 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| CDGSH iron-sulfur domain-containing protein 1 | IC50 | = | 9560.0 | nM | 5.02 | Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged ... | 21782425 |
| CDGSH iron-sulfur domain-containing protein 1 | IC50 | = | 9560.0 | nM | 5.02 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| Amine oxidase [flavin-containing] B | IC50 | = | 16060.0 | nM | 4.79 | Inhibition of human recombinant MAOB by amplex red assay | 21742494 |
| Amine oxidase [flavin-containing] A | IC50 | = | 26230.0 | nM | 4.58 | Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conver... | 21742494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27687671 | 10.1016/j.bmcl.2016.09.009 | CDGSH iron-sulfur domain-containing protein 1 | 2 |
| 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