Detailed information for compound 942748

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 304.303 | Formula: C17H12N4O2
  • H donors: 3 H acceptors: 3 LogP: 2.23 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c[nH]c2c(c1=O)cccc2)Nc1ccc2c(c1)[nH]nc2
  • InChi: 1S/C17H12N4O2/c22-16-12-3-1-2-4-14(12)18-9-13(16)17(23)20-11-6-5-10-8-19-21-15(10)7-11/h1-9H,(H,18,22)(H,19,21)(H,20,23)
  • InChiKey: CMARHFYIVHRDDR-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
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
Plasmodium vivax multidrug resistance-associated protein 1, putative 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
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.049 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.049 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0003 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.049 1 1
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0003 0 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.0003 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0003 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0003 0 0.5
Toxoplasma gondii ATP-binding cassette sub-family B member 5 0.0003 0 0.5
Schistosoma mansoni smdr2 0.0003 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0003 0 0.5
Onchocerca volvulus 0.049 1 1
Schistosoma mansoni multidrug resistance protein 0.0003 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.049 1 1
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0003 0 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0003 0 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.049 1 1
Plasmodium falciparum ABC transporter B family member 4, putative 0.0003 0 0.5
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0357 0.7264 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0003 0 0.5
Echinococcus multilocularis ATP binding cassette sub family B 0.0003 0 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.049 1 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0003 0 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0003 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0003 0 0.5
Echinococcus multilocularis 0.0003 0 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0063 0.124 0.124
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0003 0 0.5
Plasmodium falciparum multidrug resistance-associated protein 1 0.0003 0 0.5
Plasmodium falciparum multidrug resistance protein 1 0.0003 0 0.5
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0003 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.124 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0063 0.124 1
Echinococcus granulosus multidrug resistance protein 1 0.0003 0 0.5
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0003 0 0.5
Plasmodium falciparum ABC transporter B family member 5, putative 0.0003 0 0.5
Plasmodium falciparum ABC transporter B family member 6, putative 0.0003 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.049 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0003 0 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0063 0.124 0.124
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.049 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0003 0 0.5
Toxoplasma gondii ABC transporter family protein 0.0003 0 0.5
Echinococcus granulosus ATP binding cassette sub family B 0.0003 0 0.5
Plasmodium falciparum multidrug resistance protein 2 0.0003 0 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0427 0.8699 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Plasmodium falciparum ABC transporter B family member 3, putative 0.0003 0 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0003 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.049 1 1
Schistosoma mansoni smdr1 0.0003 0 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0003 0 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.0003 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0003 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0003 0 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0003 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0003 0 0.5
Echinococcus multilocularis multidrug resistance associated protein 7 0.0003 0 0.5
Toxoplasma gondii ABC transporter, putative 0.0003 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.049 1 1
Plasmodium falciparum ABC transporter B family member 7, putative 0.0003 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0003 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0003 0 0.5
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0003 0 0.5
Echinococcus granulosus ATP binding cassette sub family B 0.0003 0 0.5
Echinococcus granulosus multidrug resistance associated protein 7 0.0003 0 0.5
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0003 0 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.049 1 1
Leishmania major hypothetical protein, conserved 0.0063 0.124 1
Plasmodium falciparum multidrug resistance-associated protein 2 0.0003 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.124 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0003 0 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0003 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0003 0 0.5
Echinococcus multilocularis ATP binding cassette sub family B 0.0003 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 5.6 uM Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay ChEMBL. 25441013

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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