Detailed information for compound 1602351

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.001 | Formula: C22H19ClFN5OS2
  • H donors: 2 H acceptors: 3 LogP: 5.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [19F]c1ccc(cc1)C(=O)Nc1nc(c(s1)c1csc(n1)Nc1cc(ccc1Cl)N(C)C)C
  • InChi: 1S/C22H19ClFN5OS2/c1-12-19(32-22(25-12)28-20(30)13-4-6-14(24)7-5-13)18-11-31-21(27-18)26-17-10-15(29(2)3)8-9-16(17)23/h4-11H,1-3H3,(H,26,27)(H,25,28,30)/i24+0
  • InChiKey: WTFCITBRZGJGOO-TYXRKMBKSA-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
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0003 0 0.5
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.1721 0.901 0.901
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0235 0.0235
Entamoeba histolytica multidrug resistance protein, putative 0.0003 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0235 0.0235
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0003 0 0.5
Echinococcus multilocularis lysosomal protective protein 0.191 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0003 0 0.5
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0189 0.0974 0.0974
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0003 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0003 0 0.5
Entamoeba histolytica P-glycoprotein 6, putative 0.0003 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0003 0 0.5
Trichomonas vaginalis ABC transporter, putative 0.0003 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0003 0 0.5
Trichomonas vaginalis abcb9, putative 0.0003 0 0.5
Plasmodium falciparum multidrug resistance-associated protein 2 0.0003 0 0.5
Plasmodium falciparum multidrug resistance protein 1 0.0003 0 0.5
Toxoplasma gondii ABC transporter family protein 0.0003 0 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0003 0 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.191 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0003 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0003 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0003 0 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0003 0 0.5
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0003 0 0.5
Entamoeba histolytica P-glycoprotein-2, putative 0.0003 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.191 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0003 0 0.5
Plasmodium falciparum ABC transporter B family member 5, putative 0.0003 0 0.5
Echinococcus granulosus lysosomal protective protein 0.191 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Mycobacterium tuberculosis Iron-regulated transporter IrtA 0.0003 0 0.5
Entamoeba histolytica hypothetical protein 0.0003 0 0.5
Trichomonas vaginalis abcb9, putative 0.0003 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0235 0.0235
Plasmodium falciparum ABC transporter B family member 4, putative 0.0003 0 0.5
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0003 0 0.5
Trichomonas vaginalis abcb9, putative 0.0003 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0235 0.0235
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0003 0 0.5
Trichomonas vaginalis ABC transporter, putative 0.0003 0 0.5
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.191 1 1
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0003 0 0.5
Entamoeba histolytica P-glycoprotein 5, putative 0.0003 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0003 0 0.5
Toxoplasma gondii ATP-binding cassette sub-family B member 5 0.0003 0 0.5
Plasmodium falciparum ABC transporter B family member 6, putative 0.0003 0 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0003 0 0.5
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
Entamoeba histolytica P-glycoprotein-5 0.0003 0 0.5
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0003 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0003 0 0.5
Entamoeba histolytica ABC transporter, putative 0.0003 0 0.5
Entamoeba histolytica P-glyco protein 6, putative 0.0003 0 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Trichomonas vaginalis ABC transporter, putative 0.0003 0 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0003 0 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Mycobacterium tuberculosis Probable drugs-transport transmembrane ATP-binding protein ABC transporter 0.0003 0 0.5
Plasmodium falciparum multidrug resistance protein 2 0.0003 0 0.5
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0003 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0235 0.0235
Trichomonas vaginalis ABC transporter, putative 0.0003 0 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0003 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0003 0 0.5
Entamoeba histolytica P-glycoprotein-2 0.0003 0 0.5
Giardia lamblia MRP-like ABC transporter 0.0003 0 0.5
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0003 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0003 0 0.5
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0357 0.1857 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0003 0 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0003 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0003 0 0.5
Toxoplasma gondii ABC transporter, putative 0.0003 0 0.5
Plasmodium falciparum ABC transporter B family member 3, putative 0.0003 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.191 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0003 0 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0003 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0003 0 0.5
Plasmodium falciparum multidrug resistance-associated protein 1 0.0003 0 0.5
Trichomonas vaginalis taga, putative 0.0003 0 0.5
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0003 0 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0003 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.191 1 1
Plasmodium falciparum ABC transporter B family member 7, putative 0.0003 0 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0003 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0003 0 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.191 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.191 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0235 0.0235
Echinococcus granulosus family S10 non peptidase ue S10 family 0.1721 0.901 0.901
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0003 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0235 0.0235
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0003 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0003 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0003 0 0.5
Entamoeba histolytica P-glycoprotein-1 0.0003 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0003 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0235 0.0235
Entamoeba histolytica P-glycoprotein-2 0.0003 0 0.5
Entamoeba histolytica P-glycoprotein 6, putative 0.0003 0 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.191 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0235 0.0235
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.191 1 1
Giardia lamblia ABC transporter, putative 0.0003 0 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.191 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.191 1 1
Loa Loa (eye worm) hypothetical protein 0.191 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1.4 uM Corrector activity at human CFTR delta F508 mutant expressed in rat FRT cells coexpressing fluorescent protein YFP-H148Q/1152L by fluorescence assay ChEMBL. 22281185

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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