Detailed information for compound 923933

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.926 | Formula: C17H17ClN4OS2
  • H donors: 2 H acceptors: 2 LogP: 4.89 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1Nc1sc2c(n1)c1sc(nc1CCCC2)N)Cl
  • InChi: 1S/C17H17ClN4OS2/c1-23-12-7-6-9(18)8-11(12)21-17-22-14-13(24-17)5-3-2-4-10-15(14)25-16(19)20-10/h6-8H,2-5H2,1H3,(H2,19,20)(H,21,22)
  • InChiKey: RCUWGJKHPUZBGU-UHFFFAOYSA-N  


Substructure search Similarity search

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 cystic fibrosis transmembrane conductance regulator (ATP-binding cassette sub-family C, member 7) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax multidrug resistance-associated protein 1, putative Get druggable targets OG5_140335 All targets in OG5_140335
Cryptosporidium parvum ATP-binding cassette, sub-family C (CFTR/MRP), member 2; Canalicular multispecific organic anion transporter; multidrug resist Get druggable targets OG5_140335 All targets in OG5_140335
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
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0012 0.0248 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0003 0 0.5
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0003 0 0.5
Entamoeba histolytica diacylglycerol kinase, putative 0.0012 0.0248 0.0293
Mycobacterium ulcerans diacylglycerol kinase 0.0012 0.0248 0.0293
Loa Loa (eye worm) hypothetical protein 0.0012 0.0248 0.0293
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.0248 1
Giardia lamblia MRP-like ABC transporter 0.0003 0 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.0012 0.0248 1
Leishmania major diacylglycerol kinase-like protein 0.0012 0.0248 1
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0003 0 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0012 0.0248 0.0248
Onchocerca volvulus 0.0012 0.0248 1
Onchocerca volvulus Ceramide kinase 1 homolog 0.0012 0.0248 1
Trypanosoma cruzi Sphingosine kinase 0.0012 0.0248 1
Echinococcus granulosus Diacylglycerol kinase theta 0.0012 0.0248 0.0293
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0248 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0012 0.0248 1
Entamoeba histolytica hypothetical protein, conserved 0.0302 0.8439 1
Schistosoma mansoni diacylglycerol kinase theta 0.0012 0.0248 0.0293
Schistosoma mansoni diacylglycerol kinase theta 0.0012 0.0248 0.0293
Schistosoma mansoni sphingoid long chain base kinase 0.0302 0.8439 1
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0012 0.0248 0.0293
Trypanosoma cruzi Sphingosine kinase 0.0012 0.0248 1
Loa Loa (eye worm) hypothetical protein 0.0302 0.8439 1
Giardia lamblia ABC transporter, putative 0.0003 0 0.5
Entamoeba histolytica diacylglycerol kinase, putative 0.0012 0.0248 0.0293
Leishmania major sphingosine kinase A, B, putative 0.0012 0.0248 1
Trypanosoma brucei Sphingosine kinase 0.0012 0.0248 1
Brugia malayi diacylglycerol kinase 0.0012 0.0248 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0012 0.0248 1
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0012 0.0248 1
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0012 0.0248 1
Toxoplasma gondii diacylglycerol kinase, putative 0.0012 0.0248 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0003 0 0.5
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0012 0.0248 1
Echinococcus multilocularis sphingosine kinase 1 0.0302 0.8439 1
Echinococcus multilocularis Diacylglycerol kinase theta 0.0012 0.0248 0.0293
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0003 0 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.0012 0.0248 1
Mycobacterium tuberculosis Diacylglycerol kinase 0.0012 0.0248 0.0293
Loa Loa (eye worm) ceramide kinase 0.0012 0.0248 0.0293
Trichomonas vaginalis sphingosine kinase, putative 0.0012 0.0248 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0248 0.0293
Brugia malayi Eye-specific diacylglycerol kinase 0.0012 0.0248 1
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0012 0.0248 1
Trichomonas vaginalis sphingosine kinase, putative 0.0012 0.0248 1
Trypanosoma brucei diacylglycerol kinase, putative 0.0012 0.0248 1
Entamoeba histolytica diacylglycerol kinase, putative 0.0012 0.0248 0.0293
Leishmania major diacylglycerol kinase, putative 0.0012 0.0248 1
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0012 0.0248 0.0293
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0012 0.0248 0.0293
Loa Loa (eye worm) diacylglycerol kinase 2 0.0012 0.0248 0.0293
Brugia malayi Diacylglycerol kinase protein 2 0.0012 0.0248 1
Schistosoma mansoni sphingosine kinase A B 0.0302 0.8439 1
Trypanosoma brucei hypothetical protein, conserved 0.0012 0.0248 1
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0012 0.0248 1
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0012 0.0248 0.0293
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0012 0.0248 1
Brugia malayi diacylglycerol kinase 0.0012 0.0248 1
Mycobacterium ulcerans hypothetical protein 0.0302 0.8439 1
Echinococcus granulosus ceramide kinase 0.0012 0.0248 0.0293
Brugia malayi hypothetical protein 0.0012 0.0248 1
Mycobacterium tuberculosis Conserved protein 0.0302 0.8439 1
Trichomonas vaginalis bmru protein, putative 0.0012 0.0248 1
Plasmodium vivax diacylglycerol kinase, putative 0.0012 0.0248 0.0248
Leishmania major hypothetical protein, conserved 0.0012 0.0248 1
Trichomonas vaginalis bmru protein, putative 0.0012 0.0248 1
Entamoeba histolytica diacylglycerol kinase, putative 0.0012 0.0248 0.0293
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0012 0.0248 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0012 0.0248 1
Echinococcus multilocularis ceramide kinase 0.0012 0.0248 0.0293
Plasmodium falciparum diacylglycerol kinase, putative 0.0012 0.0248 1
Echinococcus granulosus sphingosine kinase 1 0.0302 0.8439 1
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0003 0 0.5
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0012 0.0248 0.0293
Brugia malayi Ceramide kinase 0.0012 0.0248 1
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0012 0.0248 0.0293
Loa Loa (eye worm) hypothetical protein 0.0012 0.0248 0.0293
Schistosoma mansoni hypothetical protein 0.0012 0.0248 0.0293
Trypanosoma cruzi diacylglycerol kinase, putative 0.0012 0.0248 1
Echinococcus granulosus Diacylglycerol kinase zeta 0.0012 0.0248 0.0293
Leishmania major hypothetical protein, conserved 0.0012 0.0248 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0003 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.2 uM Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay ChEMBL. 25061695
Vmax (binding) = 592 microM/s Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as cell chloride permeability for 16 to 20 hrs by fluorescence assay ChEMBL. 25061695

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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