Compound Detail
CHEMBL3752201
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Cc1nc(-c2cc3cc(CNS(C)(=O)=O)cc([N+](=O)[O-])c3[nH]2)sc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3752201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKWPHPUBQTUZGW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
2.26
ALogP
7
HBA
3
HBD
155.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 14.55 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.6 | nM | 8.44 | Inhibition of butter milk xanthine oxidase (unknown origin) assessed as initial ... | 26774578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26774578 | 10.1016/j.bmcl.2015.12.055 | Unchecked | 1 |
| 26774578 | 10.1016/j.bmcl.2015.12.055 | Liver microsome | 1 |
| 26774578 | 10.1016/j.bmcl.2015.12.055 | Rattus norvegicus | 1 |
| 26774578 | 10.1016/j.bmcl.2015.12.055 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine