Compound Detail
CHEMBL222993
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O=S(=O)(O)c1cc(/N=[N+](\[O-])c2cc(S(=O)(=O)O)c3ccccc3c2)cc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL222993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOYRCGQZVNLGGX-DQRAZIAOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
4.41
ALogP
6
HBA
2
HBD
147.2
PSA (Ų)
0.20
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of human AICAR Tfase | 15615517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19223185 | 10.1016/j.bmc.2009.01.052 | Escherichia coli | 2 |
| 15615517 | 10.1021/jm049504o | Bifunctional purine biosynthesis protein ATIC | 1 |
| 19223185 | 10.1016/j.bmc.2009.01.052 | Unchecked | 1 |
| 19223185 | 10.1016/j.bmc.2009.01.052 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine