Compound Detail
CHEMBL3819488
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CN(Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1)C(=O)CCCCCNC(=O)C[C@H](NC(=O)c1ccc(N=[N+]=[N-])cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL3819488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTHZOGHSFFUXRN-HKKSJEETSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1104.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2023 | IC50 | 6.19 | 6.19 | 648.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 648.0 | nM | 6.19 | Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia... | 27074629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27074629 | 10.1021/acs.jmedchem.5b01970 | Catechol O-methyltransferase | 2 |
| 27074629 | 10.1021/acs.jmedchem.5b01970 | 3-hydroxyisobutyryl-CoA hydrolase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine