Compound Detail
CHEMBL3629081
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O=[N+]([O-])c1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc([N+](=O)[O-])c2)c1
Basic Information
| ChEMBL ID | CHEMBL3629081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGGSQWDZUPCRDU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
608.8
MW (Da)
7.92
ALogP
8
HBA
4
HBD
134.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urease CHEMBL4161 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urease | IC50 | = | 12300.0 | nM | 4.91 | Inhibition of jack bean urease using urea as substrate assessed as ammonia produ... | 26507431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26507431 | 10.1016/j.bmc.2015.10.017 | ADMET | 2 |
| 26507431 | 10.1016/j.bmc.2015.10.017 | Urease | 1 |
| 26507431 | 10.1016/j.bmc.2015.10.017 | Carbonic anhydrase | 1 |
| 26507431 | 10.1016/j.bmc.2015.10.017 | Cholinesterase | 1 |
| 26507431 | 10.1016/j.bmc.2015.10.017 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine