Compound Detail
CHEMBL4870546
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Cn1cc(-c2cc(-c3cc(Cl)cc(OCc4ocnc4C(F)(F)F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4870546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVTHINWYSDBXSJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
571.9
MW (Da)
4.19
ALogP
9
HBA
1
HBD
125.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of recombinant SARS-CoV-2 main protease using Dabcyl-KTSAVLQ-SGFRKM-E... | 34408808 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | IC50 | = | 700.0 | nM | 6.16 | Inhibition Assay: The present invention provides a novel class of demethylase FT... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34408808 | 10.1021/acsmedchemlett.1c00326 | Unchecked | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | ADMET | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine