Compound Detail
CHEMBL1684646
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Basic Information
| ChEMBL ID | CHEMBL1684646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGXMPABBJPIUPP-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
353.3
MW (Da)
3.02
ALogP
6
HBA
0
HBD
94.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEp-2 CHEMBL614735 | IC50 | 5.12 | 5.12 | 7650.0 | 1 |
| IMR-32 CHEMBL614585 | IC50 | 5.1 | 5.1 | 7890.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.09 | 5.09 | 8210.0 | 1 |
| OVCAR CHEMBL614212 | IC50 | 5.01 | 5.01 | 9870.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 4.12 | 4.12 | 76100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEp-2 | IC50 | = | 7650.0 | nM | 5.12 | Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay | - |
| IMR-32 | IC50 | = | 7890.0 | nM | 5.1 | Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay | - |
| PC-3 | IC50 | = | 8210.0 | nM | 5.09 | Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay | - |
| OVCAR | IC50 | = | 9870.0 | nM | 5.01 | Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay | - |
| Xanthine dehydrogenase/oxidase | IC50 | = | 76100.0 | nM | 4.12 | Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid producti... | 21353569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-013-0803-1 | Mycobacterium tuberculosis | 2 |
| 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 |
| - | 10.1007/s00044-013-0803-1 | Leishmania braziliensis | 1 |
| - | 10.1007/s00044-013-0803-1 | Aspergillus clavatus | 1 |
| - | 10.1007/s00044-013-0803-1 | Aspergillus niger | 1 |
| - | 10.1007/s00044-013-0803-1 | Candida albicans | 1 |
| - | 10.1007/s00044-013-0803-1 | Pseudomonas aeruginosa | 1 |
| - | 10.1007/s00044-013-0803-1 | Escherichia coli | 1 |
| - | 10.1007/s00044-013-0803-1 | Streptococcus pyogenes | 1 |
| - | 10.1007/s00044-013-0803-1 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine