Compound Detail
CHEMBL238294
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Basic Information
| ChEMBL ID | CHEMBL238294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMEFNVYVKZNNGL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
4.50
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 6.66 | 5.86 | 220.0 | 2 |
| Urease CHEMBL4161 | IC50 | 4.22 | 4.22 | 60256.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human recombinant NQO1 | 17999461 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of human recombinant NQO1 in presence of BSA | 17999461 |
| Urease | IC50 | = | 60255.96 | nM | 4.22 | Inhibition of jack bean urease | 18280742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27432761 | 10.1016/j.bmcl.2016.07.023 | Mus musculus | 11 |
| 27432761 | 10.1016/j.bmcl.2016.07.023 | HEK293 | 5 |
| 27432761 | 10.1016/j.bmcl.2016.07.023 | NON-PROTEIN TARGET | 4 |
| 27432761 | 10.1016/j.bmcl.2016.07.023 | 4T1 | 3 |
| 17999461 | 10.1021/jm070472p | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 27432761 | 10.1016/j.bmcl.2016.07.023 | HUVEC | 2 |
| 18280742 | 10.1016/j.bmc.2005.09.048 | Urease | 1 |
| 18485537 | 10.1016/j.ejmech.2008.03.038 | Mus musculus | 1 |
| 18485537 | 10.1016/j.ejmech.2008.03.038 | Staphylococcus aureus | 1 |
| 18485537 | 10.1016/j.ejmech.2008.03.038 | NON-PROTEIN TARGET | 1 |
| 27432761 | 10.1016/j.bmcl.2016.07.023 | HuTu80 | 1 |
| 27432761 | 10.1016/j.bmcl.2016.07.023 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine