Compound Detail
CHEMBL2111790
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Basic Information
| ChEMBL ID | CHEMBL2111790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYHSFJNWVLBCIM-AORJTVFCSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
5.60
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Kd 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Kd | 7.48 | 7.48 | 33.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL3084 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Cellular retinoic acid-binding protein 1 CHEMBL4945 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Kd | = | 33.0 | nM | 7.48 | Inhibition of binding to human Retinoic acid receptor RXR DEF domain | 8809153 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Tested for its concentration necessary to achieve a 50% reduction in absolute ce... | 7799400 |
| Retinoic acid receptor RXR-alpha | IC50 | = | 620.0 | nM | 6.21 | Inhibition of [3H]-ATRA binding to mouse Retinoic acid receptor RXR alpha | 8809153 |
| Cellular retinoic acid-binding protein 1 | IC50 | = | 2300.0 | nM | 5.64 | Tested for its ability to inhibit the binding of (all-E-)-RA to cytoplasmic reti... | 7799400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7799400 | 10.1021/jm00052a009 | Cellular retinoic acid-binding protein 1 | 3 |
| 7799400 | 10.1021/jm00052a009 | Ornithine decarboxylase | 3 |
| 8809153 | 10.1021/jm9603126 | Cellular retinoic acid-binding protein 1 | 3 |
| 8809153 | 10.1021/jm9603126 | Retinoic acid receptor RXR-alpha | 3 |
| 8809153 | 10.1021/jm9603126 | Retinoic acid receptor alpha | 2 |
| 8809153 | 10.1021/jm9603126 | Mus musculus | 2 |
| 7799400 | 10.1021/jm00052a009 | Unchecked | 1 |
| 8809153 | 10.1021/jm9603126 | Cellular retinoic acid-binding protein 2 | 1 |
Data from ChEMBL 36 via Core Engine