Compound Detail
CHEMBL1321356
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Basic Information
| ChEMBL ID | CHEMBL1321356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZMCNMSXIKEYTO-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
257.1
MW (Da)
2.79
ALogP
4
HBA
1
HBD
38.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.49
IC50 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trans-cinnamate 4-monooxygenase CHEMBL2268005 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 CHEMBL2095163 | EC50 | 5.49 | 5.49 | 3251.0 | 1 |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 CHEMBL2095162 | EC50 | 5.13 | 5.13 | 7329.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trans-cinnamate 4-monooxygenase | IC50 | = | 420.0 | nM | 6.38 | Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydrox... | - |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 | EC50 | = | 3251.0 | nM | 5.49 | PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... | - |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 | EC50 | = | 7329.0 | nM | 5.13 | PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1584/jpestics.29.205 | Trans-cinnamate 4-monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine