Compound Detail
CHEMBL5218636
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Basic Information
| ChEMBL ID | CHEMBL5218636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQPTZSBTFPQERZ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
2.42
ALogP
4
HBA
3
HBD
99.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.64
Kd 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065 | Kd | 5.92 | 5.92 | 1200.0 | 1 |
| Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065 | IC50 | 5.64 | 5.52 | 2300.0 | 2 |
| Lysine-specific demethylase 6B CHEMBL1938211 | IC50 | 4.12 | 4.12 | 76400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-ketoglutarate-dependent dioxygenase FTO | Kd | = | 1200.0 | nM | 5.92 | Binding affinity to recombinant full length N-terminal hexahistidine-tagged huma... | 34762429 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... | 34762429 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... | 34762429 |
| Lysine-specific demethylase 6B | IC50 | = | 76400.0 | nM | 4.12 | Inhibition of human KDM6B preincubated for 15 mins followed by substrate additio... | 34762429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34762429 | 10.1021/acs.jmedchem.1c01204 | Alpha-ketoglutarate-dependent dioxygenase FTO | 3 |
| 34762429 | 10.1021/acs.jmedchem.1c01204 | Lysine-specific demethylase 6B | 1 |
| 34762429 | 10.1021/acs.jmedchem.1c01204 | Lysine-specific demethylase 3A | 1 |
| 34762429 | 10.1021/acs.jmedchem.1c01204 | Lysine-specific demethylase 4C | 1 |
| 34762429 | 10.1021/acs.jmedchem.1c01204 | Lysine-specific demethylase 5B | 1 |
| 34762429 | 10.1021/acs.jmedchem.1c01204 | Lysine-specific demethylase 2A | 1 |
Data from ChEMBL 36 via Core Engine