Compound Detail
CHEMBL5183243
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O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Nc1cc(Cl)c(Nc2ccccc2[N+](=O)[O-])c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5183243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNGWJZXEDNHKQS-AATRIKPKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
531.3
MW (Da)
4.19
ALogP
8
HBA
5
HBD
175.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| RNA demethylase ALKBH5 CHEMBL3621037 | IC50 | 5.15 | 5.15 | 7130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-ketoglutarate-dependent dioxygenase FTO | IC50 | = | 570.0 | nM | 6.24 | Inhibition of FTO (unknown origin) demethylation activity by HPLC assay | 34727689 |
| RNA demethylase ALKBH5 | IC50 | = | 7130.0 | nM | 5.15 | Inhibition of ALKBH5 (unknown origin) demethylation activity | 34727689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34727689 | 10.1021/acs.jmedchem.1c01107 | Alpha-ketoglutarate-dependent dioxygenase FTO | 3 |
| 34727689 | 10.1021/acs.jmedchem.1c01107 | RNA demethylase ALKBH5 | 1 |
| 34727689 | 10.1021/acs.jmedchem.1c01107 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine