Compound Detail
CHEMBL112715
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Basic Information
| ChEMBL ID | CHEMBL112715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZUKALQMHNSWTK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
4.98
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.47
IC50 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Cytochrome P450 26B1 CHEMBL3713687 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 34.0 | nM | 7.47 | Effective concentration against Retinoic acid receptor RXR-alpha | 7650690 |
| Retinoic acid receptor RXR-beta | EC50 | = | 180.0 | nM | 6.75 | Effective concentrations against Retinoic acid receptor RXR-beta | 7650690 |
| Cytochrome P450 26A1 | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using ... | 26918322 |
| Cytochrome P450 26B1 | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using ... | 26918322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 9 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 8 |
| 15261282 | 10.1016/j.bmcl.2004.06.002 | NB-4 | 4 |
| 7650690 | 10.1021/jm00017a021 | Retinoic acid receptor RXR-alpha | 2 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Cytochrome P450 26B1 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5060014 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5060014 | Peregrin | 1 |
| - | 10.6019/CHEMBL5060014 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5060014 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5060014 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Cytochrome P450 26A1 | 1 |
| 7650690 | 10.1021/jm00017a021 | Retinoic acid receptor gamma | 1 |
| 7650690 | 10.1021/jm00017a021 | Retinoic acid receptor RXR-beta | 1 |
| 7650690 | 10.1021/jm00017a021 | Retinoic acid receptor beta | 1 |
Data from ChEMBL 36 via Core Engine