Detailed information for compound 1739028
Basic information
Technical information
- Name: Unnamed compound
- MW: 382.479 | Formula: C20H22N4O2S
-
H donors: 0
H acceptors: 3
LogP: 3.6
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)OCc1nnc(n1c1cccnc1)SC1CCCC1
- InChi: 1S/C20H22N4O2S/c1-25-16-8-10-17(11-9-16)26-14-19-22-23-20(27-18-6-2-3-7-18)24(19)15-5-4-12-21-13-15/h4-5,8-13,18H,2-3,6-7,14H2,1H3
- InChiKey: BZLVZBXMHHEQOF-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | valosin containing protein | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Giardia lamblia | AAA family ATPase | 0.002 | 0.4742 | 0.5 |
| Loa Loa (eye worm) | vesicle-fusing ATPase | 0.002 | 0.4584 | 1 |
| Mycobacterium tuberculosis | Putative conserved ATPase | 0.002 | 0.4742 | 0.5 |
| Entamoeba histolytica | transitional endoplasmic reticulum ATPase, putative | 0.0032 | 0.9326 | 0.5 |
| Trypanosoma brucei | Valosin-containing protein | 0.0032 | 0.9326 | 0.5 |
| Trypanosoma cruzi | Valosin-containing protein, putative | 0.0032 | 0.9326 | 0.5 |
| Schistosoma mansoni | cell division control protein 48 aaa family protein | 0.0034 | 1 | 1 |
| Plasmodium falciparum | cell division cycle protein 48 homologue, putative | 0.0032 | 0.9326 | 0.5 |
| Echinococcus multilocularis | transitional endoplasmic reticulum atpase | 0.0034 | 1 | 1 |
| Toxoplasma gondii | cell division protein CDC48AP | 0.002 | 0.4742 | 0.0000097958 |
| Entamoeba histolytica | cdc48-like protein, putative | 0.0032 | 0.9326 | 0.5 |
| Brugia malayi | valosin containing protein | 0.002 | 0.4584 | 1 |
| Trichomonas vaginalis | spermatogenesis associated factor, putative | 0.0034 | 1 | 1 |
| Plasmodium vivax | cell division cycle protein 48 homologue, putative | 0.0032 | 0.9326 | 1 |
| Onchocerca volvulus | Transitional endoplasmic reticulum ATPase homolog | 0.0034 | 1 | 0.5 |
| Brugia malayi | vesicle-fusing ATPase | 0.002 | 0.4584 | 1 |
| Mycobacterium ulcerans | ATPase | 0.002 | 0.4742 | 0.5 |
| Schistosoma mansoni | cell division control protein 48 aaa family protein | 0.0032 | 0.9326 | 0.9122 |
| Leishmania major | Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog | 0.0032 | 0.9326 | 0.5 |
| Toxoplasma gondii | cell division protein CDC48CY | 0.0034 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.4584 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.587 uM | Inhibition of human recombinant His-GST tagged VCP expressed in baculovirus infected Hi5 cells assessed as ADP formation incubated for 20 mins proir to substrate addition measured after 90 mins by NADH coupled assay | ChEMBL. | 23245311 |
| IC50 (functional) | > 20 uM | Cytotoxicity against human HCT116 cells after 72 hrs by luciferase reporter gene assay | ChEMBL. | 23245311 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL2315449
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.