Compound Detail
CHEMBL1555989
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Basic Information
| ChEMBL ID | CHEMBL1555989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTURYZYJYQRJDO-BNAHBJSTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
367.6
MW (Da)
4.73
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 550.0 | nM | 6.26 | Inhibition of hexa-His-tagged human soluble epoxide hydrolase N-terminal phospha... | 31436984 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 2040.0 | nM | 5.69 | Inhibition of phosphatase activity of full length human soluble epoxide hydrolas... | 31436984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31436984 | 10.1021/acs.jmedchem.9b00445 | Bifunctional epoxide hydrolase 2 | 3 |
| 31436984 | 10.1021/acs.jmedchem.9b00445 | Unchecked | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 22142613 | 10.1016/j.bmc.2011.10.087 | Protein-S-isoprenylcysteine O-methyltransferase | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine