Compound Detail
CHEMBL121420
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O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCCCO)c3ccnn3-c3ccccc3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL121420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDHXMGDNYPADGQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
4.42
ALogP
7
HBA
1
HBD
118.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C18 CHEMBL2408 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C18 | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in y... | 11606127 |
| Cytochrome P450 2C9 | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in ye... | 11606127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11606127 | 10.1021/jm010861y | Cytochrome P450 2C8 | 1 |
| 11606127 | 10.1021/jm010861y | Cytochrome P450 2C9 | 1 |
| 11606127 | 10.1021/jm010861y | Cytochrome P450 2C18 | 1 |
| 11606127 | 10.1021/jm010861y | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine