Compound Detail
CHEMBL42314
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Basic Information
| ChEMBL ID | CHEMBL42314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHIBZAZKKARFIM-XRYBSMBUSA-N |
13
Targets
24
Activities
3
Assay Types
7
PK Parameters
20
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
6.92
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 17 meas. best 8.82
EC50 4 meas. best 8.52
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 8.82 | 8.415 | 1.5 | 4 |
| RXR alpha/PPAR gamma CHEMBL2111394 | EC50 | 8.52 | 8.515 | 3.0 | 2 |
| Retinoic acid receptor RXR-alpha CHEMBL4431 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | Ki | 8.4 | 8.075 | 4.0 | 2 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL4431 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL2805 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL4277 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | Ki | 7.41 | 7.245 | 39.0 | 2 |
| Retinoic acid receptor alpha CHEMBL2055 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.88 | 6.88 | 131.5 | 1 |
| Retinoic acid receptor alpha CHEMBL2269 | Ki | 5.56 | 5.56 | 2745.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | Ki | 5.33 | 5.175 | 4687.0 | 2 |
| Peroxisome proliferator-activated receptor gamma CHEMBL4797 | Ki | 5.25 | 5.25 | 5590.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2090.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1807.2 | nM | Mus musculus |
| Cmax | 1810.0 | nM | Mus musculus |
| Cmax | 1.2 | ug hr ml-1 | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine