Compound Detail
CHEMBL193585
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Basic Information
| ChEMBL ID | CHEMBL193585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSTJKGVHQLTINE-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
3.38
ALogP
2
HBA
0
HBD
32.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.06
Ki 2 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 5.06 | 5.06 | 8690.0 | 1 |
| IMR-32 CHEMBL614585 | IC50 | 4.93 | 4.93 | 11870.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 4.93 | 4.93 | 11830.0 | 1 |
| Cathepsin H CHEMBL3309115 | Ki | 4.76 | 4.76 | 17540.0 | 1 |
| Cathepsin B CHEMBL3232689 | Ki | 4.75 | 4.75 | 17670.0 | 1 |
| OVCAR CHEMBL614212 | IC50 | 4.63 | 4.63 | 23540.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 4.21 | 4.21 | 61400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 8690.0 | nM | 5.06 | Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay | - |
| HEp-2 | IC50 | = | 11830.0 | nM | 4.93 | Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay | - |
| IMR-32 | IC50 | = | 11870.0 | nM | 4.93 | Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay | - |
| Cathepsin H | Ki | = | 17540.0 | nM | 4.76 | Non-competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate ... | 24913985 |
| Cathepsin B | Ki | = | 17670.0 | nM | 4.75 | Non-competitive inhibition of goat liver cathepsin B using BANA substrate by Lin... | 24913985 |
| OVCAR | IC50 | = | 23540.0 | nM | 4.63 | Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay | - |
| Xanthine dehydrogenase/oxidase | IC50 | = | 61400.0 | nM | 4.21 | Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid producti... | 21353569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24913985 | 10.1016/j.bmc.2014.05.037 | Cathepsin B | 2 |
| 24913985 | 10.1016/j.bmc.2014.05.037 | Cathepsin H | 2 |
| 15808464 | 10.1016/j.bmcl.2005.02.055 | Kinesin-like protein KIF11 | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Bacillus subtilis | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Staphylococcus aureus | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Enterococcus faecalis | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Pseudomonas aeruginosa | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Escherichia coli | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Enterobacter cloacae | 1 |
| 21353569 | 10.1016/j.bmc.2011.01.058 | Xanthine dehydrogenase/oxidase | 1 |
| - | 10.1007/s00044-011-9824-9 | HEp-2 | 1 |
| - | 10.1007/s00044-011-9824-9 | IMR-32 | 1 |
| - | 10.1007/s00044-011-9824-9 | OVCAR | 1 |
| - | 10.1007/s00044-011-9824-9 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine