Compound Detail
CHEMBL5196484
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1c(Nc2ccncc2C(=O)NNC(=O)/C=C/C(=O)O)cc(Cl)c(Nc2ccccc2[N+](=O)[O-])c1Cl
Basic Information
| ChEMBL ID | CHEMBL5196484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIJIAAXHNOJKMP-VOTSOKGWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.3
MW (Da)
4.49
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 7.06
Kd 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065 | Kd | 7.55 | 7.55 | 28.0 | 1 |
| Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| RNA demethylase ALKBH5 CHEMBL3621037 | IC50 | 5.05 | 5.05 | 8980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-ketoglutarate-dependent dioxygenase FTO | Kd | = | 28.0 | nM | 7.55 | Binding affinity to FTO (unknown origin) assessed as dissociation constant at 18... | 34727689 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | IC50 | = | 87.0 | nM | 7.06 | Inhibition of FTO (unknown origin) demethylation activity by HPLC assay | 34727689 |
| RNA demethylase ALKBH5 | IC50 | = | 8980.0 | nM | 5.05 | 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 | 4 |
| 34727689 | 10.1021/acs.jmedchem.1c01107 | Unchecked | 2 |
| 34727689 | 10.1021/acs.jmedchem.1c01107 | RNA demethylase ALKBH5 | 1 |
| 34727689 | 10.1021/acs.jmedchem.1c01107 | NOMO-1 | 1 |
Data from ChEMBL 36 via Core Engine