Detailed information for compound 1463242

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.58 | Formula: C22H24N4O4S2
  • H donors: 1 H acceptors: 5 LogP: 2.97 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)N(C1CCCC1)Cc1csc(n1)NC(=O)c1cccnc1
  • InChi: 1S/C22H24N4O4S2/c1-30-19-8-10-20(11-9-19)32(28,29)26(18-6-2-3-7-18)14-17-15-31-22(24-17)25-21(27)16-5-4-12-23-13-16/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3,(H,24,25,27)
  • InChiKey: YNZZPSFBVUYMHB-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 arginine vasopressin receptor 1B Starlite/ChEMBL References

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
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.008 0.0251 0.8548
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Schistosoma mansoni dihydropteridine reductase 0.008 0.0251 0.0509
Loa Loa (eye worm) retinol dehydrogenase 12 0.008 0.0251 0.1821
Loa Loa (eye worm) dual specificity phosphatase 0.0323 0.1142 0.8297
Schistosoma mansoni hypothetical protein 0.0219 0.0759 0.1542
Leishmania major pteridine reductase 1 0.0092 0.0293 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.008 0.0251 0.0509
Mycobacterium ulcerans short chain dehydrogenase 0.0092 0.0293 0.0596
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.008 0.0251 0.0509
Loa Loa (eye worm) twinkle helicase 0.0387 0.1377 1
Mycobacterium leprae POSSIBLE OXIDOREDUCTASE 0.008 0.0251 0.0509
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.008 0.0251 0.1821
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.2741 1 1
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0219 0.0759 0.1542
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.008 0.0251 0.0509
Leishmania major dehydrogenase/oxidoreductase-like protein 0.008 0.0251 0.8548
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Trypanosoma brucei pteridine reductase 1 0.008 0.0251 0.8548
Mycobacterium tuberculosis Probable oxidoreductase 0.0092 0.0293 0.0596
Loa Loa (eye worm) apoptosis regulator protein 0.0219 0.0759 0.5515
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.008 0.0251 0.0509
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.1182 0.4289 0.8708
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0092 0.0293 0.0596
Schistosoma mansoni Replicative DNA helicase 0.1356 0.4925 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0092 0.0293 1
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0219 0.0759 0.0759
Onchocerca volvulus 0.008 0.0251 0.2195
Loa Loa (eye worm) hypothetical protein 0.008 0.0251 0.1821
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.008 0.0251 0.0509
Trypanosoma brucei oxidoreductase-like protein 0.0092 0.0293 1
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Mycobacterium ulcerans oxidoreductase 0.008 0.0251 0.0509
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.008 0.0251 0.2195
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.008 0.0251 0.0585
Mycobacterium leprae 3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI 0.008 0.0251 0.0509
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.008 0.0251 0.0509
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase) 0.008 0.0251 0.0509
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.008 0.0251 0.0509
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.008 0.0251 0.0509
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Schistosoma mansoni hypothetical protein 0.0219 0.0759 0.1542
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.1356 0.4925 1
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0219 0.0759 0.0759
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0092 0.0293 0.0596
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.008 0.0251 0.0585
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) 0.008 0.0251 0.0509
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.008 0.0251 0.0585
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.008 0.0251 0.0509
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.008 0.0251 0.0509
Echinococcus multilocularis dual specificity protein phosphatase 0.0323 0.1142 0.1142
Brugia malayi Dual specificity phosphatase, catalytic domain containing protein 0.0323 0.1142 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.008 0.0251 0.8548
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0583 0.2093 0.4881
Schistosoma mansoni apoptosis regulator bax 0.0219 0.0759 0.1542
Mycobacterium ulcerans replicative DNA helicase DnaB 0.1356 0.4925 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.1182 0.4289 1
Leishmania major oxidoreductase-like protein 0.0092 0.0293 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0219 0.0759 0.6647
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.008 0.0251 0.0585
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.1182 0.4289 1
Treponema pallidum replicative DNA helicase (dnaB) 0.1356 0.4925 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.008 0.0251 0.0251
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.008 0.0251 0.0509
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.008 0.0251 0.0509
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0092 0.0293 0.0684
Mycobacterium ulcerans 20-beta-hydroxysteroid dehydrogenase FabG3 0.008 0.0251 0.0509
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.1182 0.4289 0.8708
Trichomonas vaginalis hypothetical protein 0.1182 0.4289 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0092 0.0293 0.0596
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.008 0.0251 1
Echinococcus granulosus dual specificity protein phosphatase 0.0323 0.1142 0.1142
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.008 0.0251 0.8548
Mycobacterium tuberculosis Possible oxidoreductase 0.008 0.0251 0.0509
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.008 0.0251 0.0509
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.008 0.0251 0.2195
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.008 0.0251 0.8548
Chlamydia trachomatis replicative DNA helicase 0.1356 0.4925 1
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.008 0.0251 0.0509
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.008 0.0251 0.0509
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.1182 0.4289 0.8639
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.008 0.0251 0.0509
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.1356 0.4925 1
Schistosoma mansoni hypothetical protein 0.0219 0.0759 0.1542
Plasmodium falciparum enoyl-acyl carrier reductase 0.1182 0.4289 1
Mycobacterium tuberculosis Possible oxidoreductase 0.008 0.0251 0.0509
Schistosoma mansoni dual specificity protein phosphatase 0.0323 0.1142 0.2319
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.1356 0.4925 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.008 0.0251 0.0509
Onchocerca volvulus 0.0323 0.1142 1
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Giardia lamblia Dual specificity phosphatase, catalytic 0.0323 0.1142 1
Loa Loa (eye worm) hypothetical protein 0.0219 0.0759 0.5515
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.008 0.0251 0.0509
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.008 0.0251 0.0251
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.1182 0.4289 0.8708
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.1182 0.4289 0.8708
Loa Loa (eye worm) oxidoreductase 0.008 0.0251 0.1821
Onchocerca volvulus 0.0092 0.0293 0.2568
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.008 0.0251 0.0509
Mycobacterium ulcerans short chain dehydrogenase 0.008 0.0251 0.0509
Leishmania major 3-oxoacyl-ACP reductase, putative 0.008 0.0251 0.8548

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 7 Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining ChEMBL. 21146408
pKi (functional) Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining ChEMBL. 21146408
pKi (functional) Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining ChEMBL. 21146408

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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