Compound Detail
CHEMBL1823803
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Basic Information
| ChEMBL ID | CHEMBL1823803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCBNBUGGNLNUTK-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
235.3
MW (Da)
2.20
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.88
Ki 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | Ki | 6.24 | 6.24 | 570.0 | 1 |
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | IC50 | 4.88 | 4.88 | 13340.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.3 | 4.3 | 50510.0 | 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 | = | 570.0 | nM | 6.24 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| CDGSH iron-sulfur domain-containing protein 1 | IC50 | = | 13340.0 | nM | 4.88 | Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged ... | 21782425 |
| CDGSH iron-sulfur domain-containing protein 1 | IC50 | = | 13340.0 | nM | 4.88 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| Amine oxidase [flavin-containing] A | IC50 | = | 50510.0 | nM | 4.3 | 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