Compound Detail
CHEMBL3290185
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Basic Information
| ChEMBL ID | CHEMBL3290185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYTDPUYUSRWWCD-GGWOSOGESA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
404.4
MW (Da)
3.65
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.4
EC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.4 | 5.7 | 400.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 5.07 | 5.07 | 8600.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) us... | 24920381 |
| Prostaglandin G/H synthase 1 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of COX1-mediated PGE2 production in human platelets assessed as forma... | 24920381 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 8600.0 | nM | 5.07 | Activation of Nrf2 transcriptional activity in human LNCaP cells after 6 hrs by ... | 24920381 |
| Prostaglandin E synthase | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of mPGES1-mediated PGE2 production in microsomes of IL-1beta stimulat... | 24920381 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate prei... | 24920381 |
| Signal transducer and activator of transcription 3 | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by... | 24920381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24920381 | 10.1021/jm500308c | Prostaglandin G/H synthase 1 | 2 |
| 24920381 | 10.1021/jm500308c | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 24920381 | 10.1021/jm500308c | Radical scavenging activity | 1 |
| 24920381 | 10.1021/jm500308c | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 24920381 | 10.1021/jm500308c | Nuclear factor erythroid 2-related factor 2 | 1 |
| 24920381 | 10.1021/jm500308c | Prostaglandin E synthase | 1 |
| 24920381 | 10.1021/jm500308c | Signal transducer and activator of transcription 3 | 1 |
| 24920381 | 10.1021/jm500308c | Nuclear factor NF-kappa-B complex | 1 |
| 24920381 | 10.1021/jm500308c | LNCaP | 1 |
| 24920381 | 10.1021/jm500308c | PBMC | 1 |
| 24920381 | 10.1021/jm500308c | Prostaglandin G/H synthase 2 | 1 |
| 24920381 | 10.1021/jm500308c | No relevant target | 1 |
| 24920381 | 10.1021/jm500308c | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
Data from ChEMBL 36 via Core Engine