Compound Detail
CHEMBL179374
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Basic Information
| ChEMBL ID | CHEMBL179374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXIQOACOSDGVBH-ONEGZZNKSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
4.01
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.51
IC50 2 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aryl hydrocarbon receptor CHEMBL4725 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.43 | 4.43 | 37500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aryl hydrocarbon receptor | Ki | = | 3.1 | nM | 8.51 | Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol inc... | 15634023 |
| Unchecked | Ki | = | 4.95 | nM | 8.3 | Displacement of [125I]TZDM from amyloid beta (1 to 42) aggregates after 3 hrs by... | 22236086 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) ... | 23953689 |
| Unchecked | IC50 | = | 37500.0 | nM | 4.43 | Inhibition of TNFalpha induced NF-kappaB activation in human 293 cells after 24 ... | 18487053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27426305 | 10.1016/j.bmcl.2016.07.018 | Thymocyte | 4 |
| 27426305 | 10.1016/j.bmcl.2016.07.018 | ADMET | 4 |
| 20558073 | 10.1016/j.bmc.2010.05.042 | Aromatase | 2 |
| 19481462 | 10.1016/j.bmc.2009.05.007 | MCF7 | 1 |
| 23953689 | 10.1016/j.bmc.2013.07.037 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
| - | 10.1007/s00044-007-9055-2 | Aryl hydrocarbon receptor | 1 |
| 22236086 | 10.1021/jm201400q | Unchecked | 1 |
| 20627379 | 10.1016/j.ejmech.2010.05.019 | Caco-2 | 1 |
| 20627379 | 10.1016/j.ejmech.2010.05.019 | HT-29 | 1 |
| 15634023 | 10.1021/jm0498194 | Aryl hydrocarbon receptor | 1 |
| 19481462 | 10.1016/j.bmc.2009.05.007 | NCI-H460 | 1 |
| 19481462 | 10.1016/j.bmc.2009.05.007 | SF-268 | 1 |
| 18487053 | 10.1016/j.bmc.2008.04.031 | Unchecked | 1 |
| 15634023 | 10.1021/jm0498194 | T47D | 1 |
| 15634023 | 10.1021/jm0498194 | MCF7 | 1 |
| 15634023 | 10.1021/jm0498194 | A549 | 1 |
| 15634023 | 10.1021/jm0498194 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine