Detailed information for compound 954961

Basic information

Technical information
  • TDR Targets ID: 954961
  • Name: IVK/0027395
  • MW: 309.386 | Formula: C17H15N3OS
  • H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)C)c1csc(n1)NC(=O)c1ccncc1
  • InChi: 1S/C17H15N3OS/c1-11-3-4-14(12(2)9-11)15-10-22-17(19-15)20-16(21)13-5-7-18-8-6-13/h3-10H,1-2H3,(H,19,20,21)
  • InChiKey: IBQLKKBLBXJSGU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Plasmodium falciparum plasmepsin VI 0.0071 0.0705 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0338 0.4412 0.4412
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0158 0.1916 0.1916
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.0338 0.4412 0.4412
Schistosoma mansoni cathepsin D (A01 family) 0.0071 0.0705 0.0705
Mycobacterium ulcerans DNA polymerase IV 0.002 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.002 0 0.5
Echinococcus multilocularis GPCR, family 2 0.005 0.0411 0.0411
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0071 0.0705 0.0705
Onchocerca volvulus 0.0739 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0411 0.0411
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0071 0.0705 0.5
Loa Loa (eye worm) hypothetical protein 0.0338 0.4412 0.4412
Toxoplasma gondii aspartyl protease ASP1 0.0071 0.0705 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0739 1 1
Schistosoma mansoni hypothetical protein 0.0178 0.2192 0.2192
Mycobacterium ulcerans DNA polymerase IV 0.002 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.005 0.0411 0.0411
Schistosoma mansoni cathepsin D (A01 family) 0.0071 0.0705 0.0705
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0411 0.0411
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Echinococcus granulosus apoptotic protease activating factor 1 0.0338 0.4412 0.4412
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0739 1 1
Schistosoma mansoni hypothetical protein 0.005 0.0411 0.0411
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0071 0.0705 0.0705
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0739 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0 0.5
Brugia malayi Cell death protein 3 precursor 0.0338 0.4412 0.4412
Echinococcus granulosus geminin 0.0178 0.2192 0.2192
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0108 0.122 0.122
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0411 0.0411
Leishmania major DNA polymerase eta, putative 0.002 0 0.5
Plasmodium falciparum plasmepsin II 0.0071 0.0705 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.1916 0.1916
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0 0.5
Plasmodium falciparum plasmepsin I 0.0071 0.0705 0.5
Schistosoma mansoni inhibitor of apoptosis protein 0.0739 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.0178 0.2192 0.2192
Plasmodium vivax aspartyl proteinase, putative 0.0071 0.0705 0.5
Schistosoma mansoni hypothetical protein 0.0108 0.122 0.122
Trypanosoma brucei unspecified product 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.005 0.0411 0.0411
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0 0.5
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0071 0.0705 0.0705
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0411 0.0411
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.002 0 0.5
Plasmodium falciparum plasmepsin IV 0.0071 0.0705 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0071 0.0705 1
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0739 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0158 0.1916 0.1916
Echinococcus granulosus caspase 2 0.0338 0.4412 0.4412
Echinococcus granulosus GPCR family 2 0.005 0.0411 0.0411
Brugia malayi hypothetical protein 0.0338 0.4412 0.4412
Loa Loa (eye worm) hypothetical protein 0.0739 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.005 0.0411 0.0411
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0739 1 1
Onchocerca volvulus Deterin homolog 0.0739 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0411 0.0411
Schistosoma mansoni hypothetical protein 0.0739 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0411 0.0411
Plasmodium vivax plasmepsin IV, putative 0.0071 0.0705 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.122 0.122
Giardia lamblia DINP protein human, muc B family 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.005 0.0411 0.0411
Echinococcus multilocularis geminin 0.0178 0.2192 0.2192
Echinococcus granulosus inhibitor of apoptosis protein 0.0739 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0411 0.0411
Echinococcus multilocularis caspase 2 0.0338 0.4412 0.4412
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0 0.5
Echinococcus multilocularis apoptotic protease activating factor 1 0.0338 0.4412 0.4412
Leishmania major DNA polymerase kappa, putative 0.002 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0158 0.1916 0.1916
Echinococcus multilocularis inhibitor of apoptosis protein 0.0739 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0071 0.0705 0.0705
Loa Loa (eye worm) hypothetical protein 0.0071 0.0705 0.0705
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0338 0.4412 0.4412

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to NeK2 in human HeLa cell extract by affinity pulldown assay ChEMBL. 19243176
IC50 (functional) = 1.1 uM Cytotoxicity against human MDA-MB-231 cells after 4 days XTT assay ChEMBL. 19243176
IC50 (functional) = 1.2 uM Cytotoxicity against human K562 cells after 4 days by XTT assay ChEMBL. 19243176
IC50 (functional) = 1.6 uM Cytotoxicity against human HeLa cells after 4 days by XTT assay ChEMBL. 19243176
IC50 (functional) = 3.4 uM Cytotoxicity against human MDA-MB-468 cells after 4 days by XTT assay ChEMBL. 19243176

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19243176

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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