Compound Detail
CHEMBL3629076
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FC(F)(F)c1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3629076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRIQDVMWUWFCHY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
10.14
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urease CHEMBL4161 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urease | IC50 | = | 1500.0 | nM | 5.82 | 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