Compound Detail
CHEMBL3290186
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Basic Information
| ChEMBL ID | CHEMBL3290186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBNPNEIMXKOBBP-GGWOSOGESA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
362.3
MW (Da)
3.69
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.22
EC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.22 | 5.655 | 600.0 | 2 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.6 | 4.6 | 25100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) us... | 24920381 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 3100.0 | nM | 5.51 | Activation of Nrf2 transcriptional activity in human LNCaP cells after 6 hrs by ... | 24920381 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate prei... | 24920381 |
| Nuclear factor NF-kappa-B complex | IC50 | = | 16800.0 | nM | 4.78 | Inhibition of TNFalpha-induced NF-kappaB transcriptional activity in human 5.1 c... | 24920381 |
| Signal transducer and activator of transcription 3 | IC50 | = | 19400.0 | nM | 4.71 | Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by... | 24920381 |
| LNCaP | IC50 | = | 25100.0 | nM | 4.6 | Cytotoxicity against human LNCAP cells assessed as cell viability after 24 hrs b... | 24920381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24920381 | 10.1021/jm500308c | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 24920381 | 10.1021/jm500308c | Prostaglandin G/H synthase 1 | 2 |
| 24920381 | 10.1021/jm500308c | Radical scavenging activity | 1 |
| 24920381 | 10.1021/jm500308c | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 24920381 | 10.1021/jm500308c | Prostaglandin E synthase | 1 |
| 24920381 | 10.1021/jm500308c | Nuclear factor NF-kappa-B complex | 1 |
| 24920381 | 10.1021/jm500308c | Nuclear factor erythroid 2-related factor 2 | 1 |
| 24920381 | 10.1021/jm500308c | LNCaP | 1 |
| 24920381 | 10.1021/jm500308c | Signal transducer and activator of transcription 3 | 1 |
| 24920381 | 10.1021/jm500308c | PBMC | 1 |
| 24920381 | 10.1021/jm500308c | No relevant target | 1 |
| 24920381 | 10.1021/jm500308c | Prostaglandin G/H synthase 2 | 1 |
| 24920381 | 10.1021/jm500308c | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
Data from ChEMBL 36 via Core Engine