Compound Detail
CHEMBL261657
THIOSEMICARBAZONE STANDARD Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL261657 |
| Name | THIOSEMICARBAZONE STANDARD |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQRXZKZSIDZXHU-AFUMVMLFSA-N |
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
405.4
MW (Da)
4.62
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.13
EC50 3 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.36 | 5.6667 | 44.0 | 3 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 7.4 | nM | 8.13 | Inhibition of human cathepsin L | 18420405 |
| Unchecked | IC50 | = | 44.0 | nM | 7.36 | Inhibition of Trypanosoma brucei rhodesain | 18420405 |
| Rhodesain | IC50 | = | 44.0 | nM | 7.36 | Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by sp... | 20303767 |
| Trypanosoma brucei | EC50 | = | 1300.0 | nM | 5.89 | Antitrypanosomal activity against Trypanosoma brucei | 18420405 |
| Trypanosoma brucei brucei | EC50 | = | 1300.0 | nM | 5.89 | Antitrypanosomal activity against Trypanosoma brucei brucei 427-221a after 40 hr... | 20303767 |
| Cathepsin B | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human cathepsin B | 18420405 |
| Unchecked | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Trypanosoma brucei cathepsin B | 18420405 |
| Unchecked | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Trypanosoma brucei brucei recombinant cathepsin B assessed after 5... | 20303767 |
| HEK293 | EC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against HEK293 cells | 20303767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18420405 | 10.1016/j.bmcl.2008.03.083 | Unchecked | 2 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Unchecked | 2 |
| 18420405 | 10.1016/j.bmcl.2008.03.083 | Trypanosoma brucei | 1 |
| 18420405 | 10.1016/j.bmcl.2008.03.083 | Procathepsin L | 1 |
| 18420405 | 10.1016/j.bmcl.2008.03.083 | Cathepsin B | 1 |
| 18420405 | 10.1016/j.bmcl.2008.03.083 | ADMET | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Trypanosoma brucei brucei | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Rhodesain | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine