Compound Detail
CHEMBL4872206
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O=C(C[C@@H](O)CCc1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2C[C@@H]1c1ccc(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL4872206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLXFTZYHPZIKSW-ADLZZSLISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
3.10
ALogP
9
HBA
7
HBD
167.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET2 CHEMBL4523344 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Methylcytosine dioxygenase TET3 CHEMBL4879414 | IC50 | 5.64 | 5.64 | 2310.0 | 1 |
| Methylcytosine dioxygenase TET1 CHEMBL4523402 | IC50 | 5.46 | 5.46 | 3480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of TET2 (unknown origin) | 33894507 |
| Methylcytosine dioxygenase TET3 | IC50 | = | 2310.0 | nM | 5.64 | Inhibition of TET3 (unknown origin) | 33894507 |
| Methylcytosine dioxygenase TET1 | IC50 | = | 3480.0 | nM | 5.46 | Inhibition of TET1 (unknown origin) | 33894507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33894507 | 10.1016/j.bmc.2021.116141 | Methylcytosine dioxygenase TET1 | 1 |
| 33894507 | 10.1016/j.bmc.2021.116141 | Methylcytosine dioxygenase TET2 | 1 |
| 33894507 | 10.1016/j.bmc.2021.116141 | Methylcytosine dioxygenase TET3 | 1 |
Data from ChEMBL 36 via Core Engine