Compound Detail
CHEMBL137555
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Basic Information
| ChEMBL ID | CHEMBL137555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIGNVYQMAXKHTQ-OWOJBTEDSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
225.2
MW (Da)
1.10
ALogP
5
HBA
3
HBD
120.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 8.24 | 8.065 | 5.8 | 2 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.57 | 4.57 | 26800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 5.79 | nM | 8.24 | Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation pre... | 27463695 |
| Catechol O-methyltransferase | IC50 | = | 12.84 | nM | 7.89 | Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation prei... | 27463695 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 26800.0 | nM | 4.57 | Inhibition of HIV1 integrase by ELISA | 18952420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00048-0 | Unchecked | 2 |
| 27463695 | 10.1021/acs.jmedchem.6b00666 | Catechol O-methyltransferase | 2 |
| - | 10.1016/0960-894X(96)00048-0 | Xanthine dehydrogenase/oxidase | 1 |
| 18952420 | 10.1016/j.bmcl.2008.10.046 | Human immunodeficiency virus type 1 integrase | 1 |
| 30771602 | 10.1016/j.ejmech.2019.02.006 | Unchecked | 1 |
| 27463695 | 10.1021/acs.jmedchem.6b00666 | Unchecked | 1 |
| 27463695 | 10.1021/acs.jmedchem.6b00666 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine