Compound Detail
CHEMBL3818719
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3818719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZSMUKJKASLWBP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
3.12
ALogP
6
HBA
2
HBD
124.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2023 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 54.0 | nM | 7.27 | 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 | 4 |
| 27074629 | 10.1021/acs.jmedchem.5b01970 | 3-hydroxyisobutyryl-CoA hydrolase, mitochondrial | 3 |
| 27074629 | 10.1021/acs.jmedchem.5b01970 | HepG2 | 3 |
| 27074629 | 10.1021/acs.jmedchem.5b01970 | Acireductone dioxygenase | 1 |
| 27074629 | 10.1021/acs.jmedchem.5b01970 | Kynurenine--oxoglutarate transaminase 3 | 1 |
| 27074629 | 10.1021/acs.jmedchem.5b01970 | Glutaryl-CoA dehydrogenase, mitochondrial | 1 |
| 27074629 | 10.1021/acs.jmedchem.5b01970 | Pyridoxal kinase | 1 |
| 27074629 | 10.1021/acs.jmedchem.5b01970 | Aldo-keto reductase family 1 member B10 | 1 |
| 27074629 | 10.1021/acs.jmedchem.5b01970 | Protein NipSnap homolog 3A | 1 |
Data from ChEMBL 36 via Core Engine