Compound Detail
CHEMBL255822
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Basic Information
| ChEMBL ID | CHEMBL255822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWXPWWRBBBGOLO-UITAMQMPSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
1.89
ALogP
5
HBA
2
HBD
58.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.76
Ki 1 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | IC50 | 5.76 | 5.76 | 1730.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.6 | 5.6 | 2490.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.54 | 4.54 | 28550.0 | 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 | = | 74.0 | nM | 7.13 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| CDGSH iron-sulfur domain-containing protein 1 | IC50 | = | 1730.0 | nM | 5.76 | Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged ... | 21782425 |
| CDGSH iron-sulfur domain-containing protein 1 | IC50 | = | 1730.0 | nM | 5.76 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2490.0 | nM | 5.6 | Inhibition of human recombinant MAOB by amplex red assay | 21742494 |
| Amine oxidase [flavin-containing] A | IC50 | = | 28550.0 | nM | 4.54 | Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conver... | 21742494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22077389 | 10.1021/jm201243p | Unchecked | 3 |
| 27687671 | 10.1016/j.bmcl.2016.09.009 | CDGSH iron-sulfur domain-containing protein 1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 18304812 | 10.1016/j.bmcl.2008.01.117 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 18304812 | 10.1016/j.bmcl.2008.01.117 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 21411319 | 10.1016/j.bmcl.2011.02.076 | Tyrosinase | 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 |
| 22077389 | 10.1021/jm201243p | Prothrombin | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine