Compound Detail
CHEMBL4461072
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Basic Information
| ChEMBL ID | CHEMBL4461072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQEGWQCIVFGGMQ-XFXZXTDPSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
1
Publications
0
Known Names
Molecular Properties
321.3
MW (Da)
1.67
ALogP
7
HBA
3
HBD
147.9
PSA (Ų)
0.19
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Catechol O-methyltransferase CHEMBL2023 | IC50 | 6.26 | 6.26 | 551.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 115.52 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-ketoglutarate-dependent dioxygenase FTO | IC50 | = | 500.0 | nM | 6.3 | Inhibition of FTO (unknown origin) demethylation activity | 34792334 |
| Catechol O-methyltransferase | IC50 | = | 551.0 | nM | 6.26 | Inhibition of COMT (unknown origin) in presence of AdoMet and Esculetin by react... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34792334 | 10.1021/acs.jmedchem.1c01694 | Alpha-ketoglutarate-dependent dioxygenase FTO | 1 |
Data from ChEMBL 36 via Core Engine