Compound Detail
CHEMBL4851104
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Basic Information
| ChEMBL ID | CHEMBL4851104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEBQCRUWROCTOK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
160.1
MW (Da)
-0.54
ALogP
3
HBA
3
HBD
94.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Kd 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET2 CHEMBL4523344 | Kd | 6.52 | 6.52 | 300.0 | 1 |
| Methylcytosine dioxygenase TET1 CHEMBL4523402 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Methylcytosine dioxygenase TET3 CHEMBL4879414 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Methylcytosine dioxygenase TET2 CHEMBL4523344 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET2 | Kd | = | 300.0 | nM | 6.52 | Binding affinity to human recombinant TET2 (1099 to 1936) catalytic domain asses... | 33894507 |
| Methylcytosine dioxygenase TET1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of recombinant human N-terminal Flag-tagged TET1 (1418 to 2136 residu... | 33894507 |
| Methylcytosine dioxygenase TET3 | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of recombinant human N-terminal Flag-tagged C-terminal His-tagged TET... | 33894507 |
| Methylcytosine dioxygenase TET2 | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of recombinant human GST-tagged TET2 (1099 to 1936 residues) expresse... | 33894507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33894507 | 10.1016/j.bmc.2021.116141 | Methylcytosine dioxygenase TET2 | 4 |
| 33894507 | 10.1016/j.bmc.2021.116141 | Methylcytosine dioxygenase TET1 | 1 |
| 33894507 | 10.1016/j.bmc.2021.116141 | Methylcytosine dioxygenase TET3 | 1 |
Data from ChEMBL 36 via Core Engine