Detailed information for compound 1539420

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.92 | Formula: C22H18ClFN4O3S
  • H donors: 2 H acceptors: 4 LogP: 3.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1cc(cn2c1ncc2c1ccc(c(c1)Cl)F)c1cccc(c1)NS(=O)(=O)C
  • InChi: 1S/C22H18ClFN4O3S/c1-13(29)26-20-10-16(14-4-3-5-17(8-14)27-32(2,30)31)12-28-21(11-25-22(20)28)15-6-7-19(24)18(23)9-15/h3-12,27H,1-2H3,(H,26,29)
  • InChiKey: JBIJHFZBYDMHGX-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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4494 0.4439
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0027 0.0035
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4494 0.4494
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.054 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0119 0.764 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.054 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0048 0.2373 0.2297
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.054 1
Leishmania major trypanothione reductase 0.0047 0.2281 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0119 0.764 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.2281 0.2281
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.054 0.0707
Mycobacterium ulcerans hypothetical protein 0.0023 0.054 1
Brugia malayi Protein kinase domain containing protein 0.0048 0.2373 0.2373
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.6751 0.8837
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.054 1
Trypanosoma brucei trypanothione reductase 0.0047 0.2281 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.6751 0.8837
Echinococcus granulosus epidermal growth factor receptor 0.015 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.054 0.0707
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.054 0.237
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0119 0.764 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.054 0.237
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4494 0.4494
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.054 0.237
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.054 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4494 0.4494
Brugia malayi AMP-binding enzyme family protein 0.0023 0.054 0.054
Schistosoma mansoni tyrosine kinase 0.0081 0.4813 0.4813
Loa Loa (eye worm) glutathione reductase 0.0047 0.2281 0.2204
Loa Loa (eye worm) RNA binding protein 0.0076 0.4494 0.4439
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.2281 0.2985
Loa Loa (eye worm) hypothetical protein 0.0023 0.054 0.0447
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4494 0.4494
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.6751 0.8837
Brugia malayi AMP-binding enzyme family protein 0.0023 0.054 0.054
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0048 0.2373 0.2373
Echinococcus multilocularis 0.0047 0.226 0.226
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.9539 0.9534
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0098 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4494 0.4494
Brugia malayi AMP-binding enzyme family protein 0.0023 0.054 0.054
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.054 1
Trichomonas vaginalis glutathione reductase, putative 0.0016 0 0.5
Mycobacterium tuberculosis Probable reductase 0.0107 0.6751 0.8837
Schistosoma mansoni tyrosine kinase 0.008 0.475 0.475
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.054 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.2281 0.2204
Schistosoma mansoni tyrosine kinase 0.0048 0.2373 0.2373
Plasmodium falciparum glutathione reductase 0.0047 0.2281 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Plasmodium vivax glutathione reductase, putative 0.0047 0.2281 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0119 0.764 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.6751 0.8837
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0027 0.0035
Brugia malayi TAR-binding protein 0.0076 0.4494 0.4494
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0098 0.0128
Schistosoma mansoni tyrosine kinase 0.0048 0.2373 0.2373
Toxoplasma gondii thioredoxin reductase 0.0047 0.2281 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.054 0.0447
Plasmodium falciparum thioredoxin reductase 0.0047 0.2281 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4494 0.4439
Echinococcus multilocularis insulin receptor 0.0048 0.2373 0.2373
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0027 0.0035
Echinococcus multilocularis epidermal growth factor receptor 0.0081 0.4813 0.4813
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.9539 0.9534
Trichomonas vaginalis mercuric reductase, putative 0.0016 0 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.015 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0027 0.0035
Loa Loa (eye worm) TK/EGFR protein kinase 0.015 1 1
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0098 0.043
Brugia malayi glutathione reductase 0.0047 0.2281 0.2281
Echinococcus granulosus tar DNA binding protein 0.0076 0.4494 0.4494
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.054 1
Schistosoma mansoni tyrosine kinase 0.015 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.2281 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0098 0.1815
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4494 0.4494
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.2281 0.2281
Schistosoma mansoni tyrosine kinase 0.0081 0.4813 0.4813
Brugia malayi MH2 domain containing protein 0.0144 0.9539 0.9539
Echinococcus granulosus insulin receptor 0.0048 0.2373 0.2373
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0098 0.043
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.054 0.5
Schistosoma mansoni tyrosine kinase 0.008 0.475 0.475
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0081 0.4813 0.4813
Treponema pallidum NADH oxidase 0.0016 0 0.5
Onchocerca volvulus 0.0023 0.054 0.5
Brugia malayi Thioredoxin reductase 0.0047 0.2281 0.2281
Echinococcus granulosus epidermal growth factor receptor 0.0081 0.4813 0.4813
Loa Loa (eye worm) hypothetical protein 0.0023 0.054 0.0447
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.2281 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.054 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0107 0.6751 0.8749
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0048 0.2373 0.2373
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.6751 0.8837
Brugia malayi RNA binding protein 0.0076 0.4494 0.4494
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4494 0.4494
Schistosoma mansoni tyrosine kinase 0.008 0.475 0.475

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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