Compound Detail
CHEMBL83103
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Basic Information
| ChEMBL ID | CHEMBL83103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOUOQESVDURNSB-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
195.2
MW (Da)
2.62
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.04
Kd 2 meas. best 2.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 4.04 | 4.04 | 91000.0 | 1 |
| L-lactate dehydrogenase A chain CHEMBL4835 | Kd | 2.85 | 2.85 | 1400000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 91000.0 | nM | 4.04 | Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME... | 24900624 |
| L-lactate dehydrogenase A chain | Kd | = | 1400000.0 | nM | 2.85 | Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expres... | 22417091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420038 | 10.1021/jm050476z | Methionine aminopeptidase | 3 |
| 22417091 | 10.1021/jm201734r | L-lactate dehydrogenase A chain | 3 |
| 20621724 | 10.1016/j.bmcl.2010.05.093 | Unchecked | 2 |
| 24900624 | 10.1021/ml4002562 | Bifunctional epoxide hydrolase 2 | 2 |
| 10411471 | 10.1021/jm990073x | Serine/threonine-protein kinase mTOR | 1 |
| 7120277 | 10.1021/jm00350a002 | Cytochrome P450 2B1 | 1 |
| 7120277 | 10.1021/jm00350a002 | No relevant target | 1 |
| 20621724 | 10.1016/j.bmcl.2010.05.093 | Methionine aminopeptidase 1 | 1 |
| 20621724 | 10.1016/j.bmcl.2010.05.093 | Methionine aminopeptidase 2 | 1 |
| - | 10.1007/s00044-012-0375-5 | Leishmania major | 1 |
| 24900624 | 10.1021/ml4002562 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine