Compound Detail
CHEMBL2415102
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Basic Information
| ChEMBL ID | CHEMBL2415102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLGPKWUKOQAAGI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
345.6
MW (Da)
6.78
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 6.38 | 6.38 | 422.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 6.28 | 6.28 | 524.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.37 | 4.37 | 43100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of recombinant rat sEH expressed in baculovirus expression system usi... | 33320645 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 422.0 | nM | 6.38 | Inhibition of recombinant mouse sEH expressed in baculovirus expression system u... | 33320645 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 524.0 | nM | 6.28 | Inhibition of recombinant human sEH expressed in baculovirus expression system u... | 33320645 |
| THP-1 | IC50 | = | 43100.0 | nM | 4.37 | Inhibition of LPS-induced TNFalpha production in human THP-1 cells incubated for... | 33479624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23891163 | 10.1016/j.bmc.2013.06.034 | Fatty-acid amide hydrolase 1 | 3 |
| 33320645 | 10.1021/acs.jnatprod.0c00938 | Bifunctional epoxide hydrolase 2 | 3 |
| 25510639 | 10.1016/j.bmc.2014.11.019 | NON-PROTEIN TARGET | 2 |
| 33479624 | 10.1039/d0md00208a | THP-1 | 2 |
| 25510639 | 10.1016/j.bmc.2014.11.019 | MCF7 | 1 |
| 25510639 | 10.1016/j.bmc.2014.11.019 | NCI/ADR-RES | 1 |
| 25510639 | 10.1016/j.bmc.2014.11.019 | 786-0 | 1 |
| 25510639 | 10.1016/j.bmc.2014.11.019 | NCI-H460 | 1 |
| 25510639 | 10.1016/j.bmc.2014.11.019 | HaCaT | 1 |
| 25510639 | 10.1016/j.bmc.2014.11.019 | U-251 | 1 |
Data from ChEMBL 36 via Core Engine