Compound Detail
CHEMBL4746258
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Basic Information
| ChEMBL ID | CHEMBL4746258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIWFCANTYRMORD-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
4.90
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.62
IC50 2 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | Ki | 5.62 | 5.62 | 2410.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | Ki | 5.61 | 5.61 | 2480.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 5.6 | 5.6 | 2530.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.51 | 4.51 | 30600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.26 | 4.26 | 55500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | Ki | = | 2410.0 | nM | 5.62 | Binding affinity to PPARalpha (unknown origin) by TR-FRET assay | 31128991 |
| Peroxisome proliferator-activated receptor delta | Ki | = | 2480.0 | nM | 5.61 | Binding affinity to PPARdelta (unknown origin) by TR-FRET assay | 31128991 |
| Peroxisome proliferator-activated receptor gamma | Ki | = | 2530.0 | nM | 5.6 | Binding affinity to PPARgamma (unknown origin) by TR-FRET assay | 31128991 |
| PC-3 | IC50 | = | 30600.0 | nM | 4.51 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... | 31128991 |
| A549 | IC50 | = | 55500.0 | nM | 4.26 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 31128991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31128991 | 10.1016/j.bmc.2019.05.028 | Unchecked | 4 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | Peroxisome proliferator-activated receptor gamma | 1 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | Peroxisome proliferator-activated receptor delta | 1 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | Peroxisome proliferator-activated receptor alpha | 1 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | PC-3 | 1 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | A549 | 1 |
Data from ChEMBL 36 via Core Engine