Compound Detail
CHEMBL1172318
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Basic Information
| ChEMBL ID | CHEMBL1172318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEEYRFRNWMFAKW-AUWJEWJLSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
254.2
MW (Da)
2.71
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.75 | 5.04 | 1800.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.94 | 4.94 | 11550.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.75 | 4.39 | 18000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 1800.0 | nM | 5.75 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 21723122 |
| Amine oxidase [flavin-containing] B | IC50 | = | 11550.0 | nM | 4.94 | Inhibition of human recombinant MAOB using kynuramine as substrate by fluorimetr... | 22225638 |
| Unchecked | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of HCV genotype 1b J4 N-terminal His-tagged NS5Bdelta21 polymerase ex... | 21699179 |
| Amine oxidase [flavin-containing] A | IC50 | = | 17700.0 | nM | 4.75 | Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetr... | 22225638 |
| RAW264.7 | IC50 | = | 46290.0 | nM | 4.33 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 21723122 |
| Unchecked | IC50 | = | 93000.0 | nM | 4.03 | Inhibition of baker's yeast alpha-glucosidase incubated for 30 mins using p-nitr... | 28651984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20392544 | 10.1016/j.ejmech.2010.03.023 | NAD(P)H dehydrogenase [quinone] 1 | 3 |
| 21723122 | 10.1016/j.bmcl.2011.05.117 | RAW264.7 | 3 |
| 20392544 | 10.1016/j.ejmech.2010.03.023 | ADMET | 2 |
| 21699179 | 10.1021/jm200242p | Unchecked | 2 |
| 28646757 | 10.1016/j.ejmech.2017.06.018 | HT-29 | 2 |
| 38109811 | 10.1016/j.bmc.2023.117559 | Unchecked | 2 |
| 20392544 | 10.1016/j.ejmech.2010.03.023 | Aryl hydrocarbon receptor | 1 |
| 21699179 | 10.1021/jm200242p | Huh-7 | 1 |
| 21699179 | 10.1021/jm200242p | HEK293 | 1 |
| 22225638 | 10.1016/j.bmcl.2011.12.056 | Amine oxidase [flavin-containing] B | 1 |
| 22225638 | 10.1016/j.bmcl.2011.12.056 | Amine oxidase [flavin-containing] A | 1 |
| 28651984 | 10.1016/j.bmcl.2017.06.040 | Unchecked | 1 |
| 30665143 | 10.1016/j.ejmech.2019.01.022 | Staphylococcus aureus | 1 |
| 30665143 | 10.1016/j.ejmech.2019.01.022 | Pseudomonas aeruginosa | 1 |
| 38052378 | 10.1016/j.bmcl.2023.129574 | Pancreatic triacylglycerol lipase | 1 |
| 38109811 | 10.1016/j.bmc.2023.117559 | Metallo-beta-lactamase type 2 | 1 |
Data from ChEMBL 36 via Core Engine