Compound Detail
CHEMBL3746867
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Basic Information
| ChEMBL ID | CHEMBL3746867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNHOAJFMWVCHFT-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
3.77
ALogP
7
HBA
1
HBD
85.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
EC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Seed linoleate 13S-lipoxygenase-1 CHEMBL4586 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Brain CHEMBL613617 | IC50 | 5.5 | 5.39 | 3150.0 | 2 |
| No relevant target CHEMBL2362975 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Seed linoleate 13S-lipoxygenase-1 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of soybean LOX1 assessed as reduction in linoleic acid oxidation meas... | 26753816 |
| Brain | IC50 | = | 3150.0 | nM | 5.5 | Antioxidant activity in albino rat brain homogenate assessed as inhibition of Fe... | 26753816 |
| Brain | IC50 | = | 5250.0 | nM | 5.28 | Antioxidant activity in albino rat brain homogenate assessed as inhibition of Fe... | 26753816 |
| No relevant target | EC50 | = | 21000.0 | nM | 4.68 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 26753816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26753816 | 10.1016/j.bmc.2015.12.040 | Unchecked | 5 |
| 26753816 | 10.1016/j.bmc.2015.12.040 | Brain | 2 |
| 26753816 | 10.1016/j.bmc.2015.12.040 | Seed linoleate 13S-lipoxygenase-1 | 1 |
| 26753816 | 10.1016/j.bmc.2015.12.040 | No relevant target | 1 |
| 26753816 | 10.1016/j.bmc.2015.12.040 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine