Compound Detail
CHEMBL4457636
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Basic Information
| ChEMBL ID | CHEMBL4457636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMGYGOOYCNTEQO-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
297.8
MW (Da)
3.14
ALogP
4
HBA
1
HBD
60.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET1 CHEMBL4523402 | IC50 | 4.48 | 4.48 | 33000.0 | 2 |
| Methylcytosine dioxygenase TET2 CHEMBL4523344 | IC50 | 4.14 | 4.14 | 73000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET1 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of recombinant human N-terminal FLAG-tagged TET1 (1418 to 2136 residu... | 30783500 |
| Methylcytosine dioxygenase TET1 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of TET1 (unknown origin) | 33894507 |
| Methylcytosine dioxygenase TET2 | IC50 | = | 73000.0 | nM | 4.14 | Inhibition of recombinant human C-terminal His/N-terminal FLAG-tagged TET2 (1129... | 30783500 |
| Methylcytosine dioxygenase TET2 | IC50 | = | 73000.0 | nM | 4.14 | Inhibition of TET2 (unknown origin) | 33894507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35586434 | 10.1021/acsmedchemlett.1c00677 | Methylcytosine dioxygenase TET1 | 10 |
| 35586434 | 10.1021/acsmedchemlett.1c00677 | Methylcytosine dioxygenase TET2 | 8 |
| 30783500 | 10.1021/acsmedchemlett.8b00474 | Methylcytosine dioxygenase TET2 | 2 |
| 30783500 | 10.1021/acsmedchemlett.8b00474 | Methylcytosine dioxygenase TET1 | 2 |
| 30783500 | 10.1021/acsmedchemlett.8b00474 | DNA (cytosine-5)-methyltransferase 3A | 1 |
| 30783500 | 10.1021/acsmedchemlett.8b00474 | Unchecked | 1 |
| 33894507 | 10.1016/j.bmc.2021.116141 | Methylcytosine dioxygenase TET1 | 1 |
| 33894507 | 10.1016/j.bmc.2021.116141 | Methylcytosine dioxygenase TET2 | 1 |
Data from ChEMBL 36 via Core Engine