Detailed information for compound 1840747

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.436 | Formula: C22H26Cl2N4O6S
  • H donors: 3 H acceptors: 4 LogP: 2.7 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCNS(=O)(=O)Nc1cccc(c1)Cc1c(=O)oc2c(c1C)cc(c(c2)OC(=O)N(C)C)Cl.Cl
  • InChi: 1S/C22H25ClN4O6S.ClH/c1-13-16-11-18(23)20(33-22(29)27(2)3)12-19(16)32-21(28)17(13)10-14-5-4-6-15(9-14)26-34(30,31)25-8-7-24;/h4-6,9,11-12,25-26H,7-8,10,24H2,1-3H3;1H
  • InChiKey: IWLPRALMAZXACX-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 Raf-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
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
Schistosoma mansoni serine/threonine protein kinase 0.0011 0.0022 0.0066
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.0197 0.1747
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0451
Echinococcus granulosus muscleblind protein 0.0173 0.1762 0.5393
Entamoeba histolytica hypothetical protein 0.0042 0.035 0.3101
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0197 0.1747
Loa Loa (eye worm) hypothetical protein 0.0012 0.0028 0.0084
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.035 0.1071
Schistosoma mansoni lipoxygenase 0.0095 0.0928 0.2842
Schistosoma mansoni serine/threonine protein kinase 0.0011 0.0022 0.0066
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0197 0.1394
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0658 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0197 0.1394
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0197 0.1394
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0114 0.1128 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0028 0.0084
Schistosoma mansoni rab6-interacting 0.0023 0.0147 0.0451
Echinococcus multilocularis lipoxygenase domain containing protein 0.0023 0.0147 0.0147
Echinococcus granulosus Protein patched homolog 1 0.0049 0.0428 0.131
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0028 0.0084
Loa Loa (eye worm) raf kinase 0.026 0.2706 0.8283
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0028 0.0084
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0658 0.0658
Brugia malayi Protein kinase c protein 2 0.0011 0.0022 0.0066
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0028 0.0084
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0028 0.0084
Brugia malayi protein kinase C II. 0.0011 0.0022 0.0066
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0028 0.0084
Loa Loa (eye worm) hypothetical protein 0.0027 0.0197 0.0603
Brugia malayi hypothetical protein 0.0042 0.035 0.1071
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0312 0.3267 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0028 0.0084
Brugia malayi protein kinase C3,putative 0.0011 0.0022 0.0066
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0028 0.0028
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0028 0.0084
Loa Loa (eye worm) hypothetical protein 0.0027 0.0197 0.0603
Brugia malayi Doublecortin family protein 0.0023 0.0147 0.0451
Loa Loa (eye worm) doublecortin family protein 0.0023 0.0147 0.0451
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0028 0.0084
Trichomonas vaginalis CAMK family protein kinase 0.0312 0.3267 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0049 0.0428 0.131
Echinococcus granulosus expressed conserved protein 0.0107 0.1053 0.3224
Brugia malayi nuclear hormone receptor 0.0012 0.0028 0.0084
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0028 0.0084
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0122 0.022
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0028 0.0084
Brugia malayi Muscleblind-like protein 0.0173 0.1762 0.5393
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0028 0.0084
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0197 0.1394
Echinococcus multilocularis RUN 0.0023 0.0147 0.0147
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0028 0.0084
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0028 0.0084
Echinococcus granulosus Niemann Pick C1 protein 0.0114 0.1128 0.3452
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0197 0.1394
Echinococcus granulosus protein kinase c epsilon type 0.0011 0.0022 0.0066
Onchocerca volvulus 0.0027 0.0197 0.0603
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0028 0.0084
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.035 0.035
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0011 0.0022 0.0066
Echinococcus multilocularis sterol regulatory element binding protein 0.0049 0.0428 0.0428
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0028 0.0028
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0658 1
Brugia malayi Raf kinase 0.0253 0.2621 0.8024
Schistosoma mansoni protein kinase C mu 0.0011 0.0022 0.0066
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0011 0.0022 0.0066
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0028 0.0084
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0197 0.0603
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0028 0.0084
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0028 0.0084
Brugia malayi Protein kinase domain containing protein 0.0011 0.0022 0.0066
Echinococcus multilocularis muscleblind protein 0.0173 0.1762 0.1762
Echinococcus multilocularis protein kinase c iota type 0.0011 0.0022 0.0022
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0116 0.1147 0.351
Entamoeba histolytica hypothetical protein 0.0042 0.035 0.3101
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0011 0.0022 0.0022
Entamoeba histolytica hypothetical protein 0.0042 0.035 0.3101
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0197 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0028 0.0084
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0197 0.1583
Schistosoma mansoni serine/threonine protein kinase 0.0011 0.0022 0.0066
Loa Loa (eye worm) hypothetical protein 0.0114 0.1128 0.3452
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0028 0.0084
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0028 0.0084
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0028 0.0084
Schistosoma mansoni serine/threonine protein kinase 0.0011 0.0022 0.0066
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0312 0.3267 0.3267
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0028 0.0084
Echinococcus granulosus sterol regulatory element binding protein 0.0049 0.0428 0.131
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0028 0.0084
Loa Loa (eye worm) hypothetical protein 0.0173 0.1762 0.5393
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.272 0.8325
Onchocerca volvulus 0.0023 0.0147 0.0451
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0028 0.0084
Echinococcus multilocularis protein dispatched 1 0.0056 0.0502 0.0502
Schistosoma mansoni loxhd1 0.0023 0.0147 0.0451
Brugia malayi nuclear receptor NHR-88 0.0012 0.0028 0.0084
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0028 0.0084
Loa Loa (eye worm) hypothetical protein 0.002 0.0122 0.0374
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0028 0.0084
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0658 0.2014
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0028 0.0084
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0312 0.3267 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0028 0.0084
Echinococcus granulosus Protein kinase C brain isozyme 0.0011 0.0022 0.0066
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0658 0.2014
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0028 0.0028
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0197 0.0603
Brugia malayi Niemann-Pick C1 protein precursor 0.0114 0.1128 0.3452
Echinococcus multilocularis Niemann Pick C1 protein 0.0114 0.1128 0.1128
Onchocerca volvulus 0.0023 0.0147 0.0451
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0028 0.0028
Echinococcus multilocularis protein kinase c epsilon type 0.0011 0.0022 0.0022
Echinococcus granulosus lipoxygenase domain containing protein 0.0023 0.0147 0.0451
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0028 0.0084
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0658 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0028 0.0084
Schistosoma mansoni hypothetical protein 0.0047 0.0409 0.1252
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0028 0.0028
Brugia malayi C1-like domain containing protein 0.0011 0.0022 0.0066
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0028 0.0028
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0028 0.0084
Schistosoma mansoni patched 1 0.0049 0.0428 0.131
Echinococcus granulosus lipoxygenase domain containing protein 0.0023 0.0147 0.0451
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0197 0.1583
Echinococcus multilocularis Niemann Pick C1 protein 0.0163 0.1654 0.1654
Loa Loa (eye worm) hypothetical protein 0.0023 0.0147 0.0451
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0011 0.0022 0.0066
Loa Loa (eye worm) hypothetical protein 0.0049 0.0428 0.131
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0658 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0028 0.0084
Schistosoma mansoni serine/threonine protein kinase 0.0011 0.0022 0.0066
Echinococcus granulosus Polycystic kidney disease protein 0.0023 0.0147 0.0451
Schistosoma mansoni lipoxygenase 0.0136 0.137 0.4195
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0136 0.137 0.137
Loa Loa (eye worm) hypothetical protein 0.002 0.0122 0.0374
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0658 1
Echinococcus multilocularis muscleblind protein 1 0.0173 0.1762 0.1762
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0028 0.0084
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0011 0.0022 0.0066
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0197 0.0603
Loa Loa (eye worm) hypothetical protein 0.006 0.0546 0.1672
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0197 0.1747
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0028 0.0084
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0028 0.0084
Loa Loa (eye worm) hypothetical protein 0.0027 0.0197 0.0603
Schistosoma mansoni coup transcription factor 0.0012 0.0028 0.0084
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.1499 0.459
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0312 0.3267 1
Schistosoma mansoni hypothetical protein 0.0047 0.0409 0.1252
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0028 0.0028
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0197 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0028 0.0084
Schistosoma mansoni rab6-interacting 0.0023 0.0147 0.0451
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0658 0.2014
Brugia malayi hypothetical protein 0.0023 0.0147 0.0451
Giardia lamblia Kinase, TTK 0.0312 0.3267 0.5
Echinococcus granulosus protein kinase c iota type 0.0011 0.0022 0.0066
Trichomonas vaginalis CAMK family protein kinase 0.0312 0.3267 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0122 0.0374
Echinococcus multilocularis protein patched 0.0049 0.0428 0.0428
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0122 0.5
Brugia malayi steroid hormone receptor 0.0012 0.0028 0.0084
Plasmodium vivax multidomain scavenger receptor, putative 0.0023 0.0147 1
Schistosoma mansoni hypothetical protein 0.0047 0.0409 0.1252
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0028 0.0084
Loa Loa (eye worm) hypothetical protein 0.0012 0.0028 0.0084
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0028 0.0084
Onchocerca volvulus 0.0012 0.0028 0.0084
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0028 0.0084
Loa Loa (eye worm) hypothetical protein 0.002 0.0122 0.0374
Entamoeba histolytica hypothetical protein 0.0042 0.035 0.3101
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0136 0.137 0.4195
Loa Loa (eye worm) hypothetical protein 0.0173 0.1762 0.5393
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0011 0.0022 0.0066
Loa Loa (eye worm) hypothetical protein 0.0012 0.0028 0.0084
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0028 0.0028
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0197 0.1394
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0028 0.0084
Brugia malayi CHE-14 protein 0.0049 0.0428 0.131
Loa Loa (eye worm) hypothetical protein 0.0012 0.0028 0.0084
Mycobacterium ulcerans hypothetical protein 0.0027 0.0197 0.1394
Brugia malayi ecdysteroid receptor 0.0012 0.0028 0.0084
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0028 0.0084
Echinococcus multilocularis lipoxygenase domain containing protein 0.0023 0.0147 0.0147
Plasmodium falciparum LCCL domain-containing protein 0.0023 0.0147 1
Schistosoma mansoni hypothetical protein 0.0023 0.0147 0.0451
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0197 0.1394
Loa Loa (eye worm) TTK protein kinase 0.0312 0.3267 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0028 0.0084
Loa Loa (eye worm) hypothetical protein 0.0012 0.0028 0.0084
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0028 0.0084
Schistosoma mansoni polycystin 1-related 0.0023 0.0147 0.0451
Loa Loa (eye worm) hypothetical protein 0.0012 0.0028 0.0084
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0028 0.0028
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0658 1
Schistosoma mansoni hypothetical protein 0.0047 0.0409 0.1252
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0028 0.0084
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.035 0.1071
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0028 0.0084
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0028 0.0084
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.272 0.8325
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0011 0.0022 0.0022
Echinococcus granulosus RUN 0.0023 0.0147 0.0451
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0028 0.0084
Schistosoma mansoni hypothetical protein 0.0042 0.035 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0028 0.0084
Loa Loa (eye worm) hypothetical protein 0.002 0.0122 0.0374
Brugia malayi Protein kinase domain containing protein 0.0312 0.3267 1
Echinococcus granulosus Niemann Pick C1 protein 0.0163 0.1654 0.5062
Brugia malayi hypothetical protein 0.0023 0.0147 0.0451
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.272 0.272
Schistosoma mansoni atypical protein kinase C 0.0011 0.0022 0.0066
Echinococcus multilocularis expressed conserved protein 0.0107 0.1053 0.1053
Echinococcus multilocularis Polycystic kidney disease protein 0.0023 0.0147 0.0147
Loa Loa (eye worm) hypothetical protein 0.0012 0.0028 0.0084

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.2 uM.hr AUC (0 to t) in BALB-nu/u mouse at 200 mg/kg, po after 24 hrs by LC/MS/MS analysis ChEMBL. 24157370
CL (ADMET) = 4 microL/min/mg Intrinsic clearance in human liver microsomes at 5 uM after 60 mins by LC/MS/MS analysis ChEMBL. 24157370
IC50 (binding) = 40 nM Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay ChEMBL. 24157370
IC50 (functional) = 93 nM Growth inhibition of human HCT116 cells after 96 hrs by CCK-8 assay ChEMBL. 24157370

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24157370

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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