Compound Detail
CHEMBL3745877
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Basic Information
| ChEMBL ID | CHEMBL3745877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBIHMUOXQAQWPQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.13
ALogP
7
HBA
1
HBD
85.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
EC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Brain CHEMBL613617 | IC50 | 6.48 | 6.17 | 330.0 | 2 |
| No relevant target CHEMBL2362975 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Seed linoleate 13S-lipoxygenase-1 CHEMBL4586 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Brain | IC50 | = | 330.0 | nM | 6.48 | Antioxidant activity in albino rat brain homogenate assessed as inhibition of Fe... | 26753816 |
| Brain | IC50 | = | 1370.0 | nM | 5.86 | Antioxidant activity in albino rat brain homogenate assessed as inhibition of Fe... | 26753816 |
| No relevant target | EC50 | = | 16000.0 | nM | 4.8 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 26753816 |
| Seed linoleate 13S-lipoxygenase-1 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of soybean LOX1 assessed as reduction in linoleic acid oxidation meas... | 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 |
Data from ChEMBL 36 via Core Engine