Compound Detail
CHEMBL4792252
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Basic Information
| ChEMBL ID | CHEMBL4792252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFBPBWUZXBYJDG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
3.78
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.54
EC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor alpha CHEMBL2055 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 4.4 | 4.4 | 40200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor alpha | EC50 | = | 110.0 | nM | 6.96 | Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... | - |
| Cytochrome P450 3A4 | IC50 | = | 29000.0 | nM | 4.54 | Inhibition Assay: Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, ... | - |
| Cytochrome P450 26A1 | IC50 | = | 40200.0 | nM | 4.4 | Inhibition Assay: Eighteen compounds were tested as potential inhibitors of CYP2... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | Fibroblast | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 9 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 4 |
| - | 10.6019/CHEMBL5060014 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5060014 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5060014 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5060014 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5060014 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5060014 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5060014 | Peregrin | 1 |
Data from ChEMBL 36 via Core Engine