Detailed information for compound 512274

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.645 | Formula: C31H28N4O2S
  • H donors: 3 H acceptors: 2 LogP: 6.12 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cccc2c1c(N)ccc2)CCCCSc1[nH]c(=O)cc(n1)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C31H28N4O2S/c32-25-12-6-10-24-11-7-13-26(30(24)25)33-28(36)14-4-5-19-38-31-34-27(20-29(37)35-31)23-17-15-22(16-18-23)21-8-2-1-3-9-21/h1-3,6-13,15-18,20H,4-5,14,19,32H2,(H,33,36)(H,34,35,37)
  • InChiKey: ZIQAMOLDEYFRQQ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) phosphatidylinositol 3 0.0031 0.6376 0.621
Entamoeba histolytica hypothetical protein 0.0035 0.7586 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.004 0.8983 0.8972
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0031 0.6376 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.5102 0.8002
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.1136 0.0585
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0014 0.1566 0.1048
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.2367 0.3713
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.4593 0.7204
Loa Loa (eye worm) hypothetical protein 0.0012 0.1136 0.073
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.1136 0.0589
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.004 0.8983 0.8972
Trichomonas vaginalis PIKK family atypical protein kinase 0.001 0.0584 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.001 0.0584 0.0916
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.1136 0.0836
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0044 1 1
Brugia malayi RNA binding protein 0.0044 0.9945 0.9942
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.4143 0.6498
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0019 0.3108 0.2696
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0031 0.6376 0.8333
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.2367 0.3713
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0031 0.6376 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.1136 0.073
Schistosoma mansoni tar DNA-binding protein 0.0044 0.9945 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.001 0.0584 0.0916
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0015 0.1783 0.207
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.1136 0.0589
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.1136 0.0589
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.1136 0.0585
Loa Loa (eye worm) hypothetical protein 0.0012 0.1136 0.073
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.4143 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.2817 0.4418
Loa Loa (eye worm) RNA binding protein 0.0044 0.9945 0.9943
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.1136 0.073
Loa Loa (eye worm) hypothetical protein 0.0012 0.1136 0.073
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.4143 0.6498
Loa Loa (eye worm) TAR-binding protein 0.0044 0.9945 0.9943
Schistosoma mansoni hypothetical protein 0.0014 0.1566 0.1283
Loa Loa (eye worm) hypothetical protein 0.0012 0.1136 0.073
Loa Loa (eye worm) phosphatidylinositol 3 0.001 0.0584 0.0153
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0017 0.2397 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0438 0.0277
Echinococcus granulosus tar DNA binding protein 0.0044 0.9945 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0019 0.3108 0.2696
Schistosoma mansoni hypothetical protein 0.0017 0.2397 0.2148
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.7586 0.7545
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.2367 0.3713
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.1136 0.0585
Toxoplasma gondii target of rapamycin (TOR), putative 0.0023 0.4143 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0019 0.3108 0.4874
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.3108 0.4496
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.1136 0.0589
Loa Loa (eye worm) hypothetical protein 0.0012 0.1136 0.073
Schistosoma mansoni DNA helicase recq1 0.0019 0.3108 0.2887
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.004 0.8983 0.892
Brugia malayi Bloom's syndrome protein homolog 0.0019 0.3108 0.268
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.1136 0.0585
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.2367 0.3713
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0031 0.6376 0.6187
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.3108 0.4357
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.1136 0.073
Entamoeba histolytica hypothetical protein 0.0035 0.7586 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.2869 0.4499
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.4143 0.6498
Loa Loa (eye worm) hypothetical protein 0.0019 0.3108 0.2792
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.3108 0.268
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.1136 0.0836
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.1136 0.0836
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.236 0.3702
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.3507 0.5501
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0438 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.1136 0.0585
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.1136 0.0589
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0031 0.6376 1
Schistosoma mansoni hypothetical protein 0.003 0.6096 0.5996
Entamoeba histolytica hypothetical protein 0.0035 0.7586 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.1136 0.0585
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.236 0.3702
Brugia malayi ecdysteroid receptor 0.0012 0.1136 0.0585
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.001 0.0584 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.4593 0.7204
Toxoplasma gondii kringle domain-containing protein 0.0017 0.2397 0.5419
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.1136 0.073
Brugia malayi Calcitonin receptor-like protein seb-1 0.0044 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.3108 0.7283
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.7586 0.7479
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.1136 0.0836
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0031 0.6376 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.3108 0.268
Schistosoma mansoni thyroid hormone receptor 0.0012 0.1136 0.0836
Onchocerca volvulus 0.0017 0.2397 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.1136 0.0836
Echinococcus granulosus tissue type plasminogen activator 0.0017 0.2397 0.1937
Loa Loa (eye worm) hypothetical protein 0.0012 0.1136 0.073
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.4593 0.7204
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.3108 0.7283
Trypanosoma cruzi hypothetical protein, conserved 0.0017 0.2397 0.33
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.236 0.3702
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.3108 0.2792
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.1136 0.0589
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.4143 0.6498
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.1136 0.0589
Loa Loa (eye worm) hypothetical protein 0.0017 0.2397 0.2049
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0014 0.1566 0.1048
Loa Loa (eye worm) latrophilin receptor protein 2 0.0014 0.1566 0.118
Loa Loa (eye worm) TK/ROR protein kinase 0.0017 0.2397 0.2049
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.1136 0.0585
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.1136 0.073
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.4143 0.6498
Echinococcus granulosus bloom syndrome protein 0.0019 0.3108 0.2696
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0014 0.1566 0.1048
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.8983 0.8999
Echinococcus multilocularis GPCR, family 2 0.0014 0.1566 0.1048
Leishmania major hypothetical protein, conserved 0.0017 0.2397 0.313
Trichomonas vaginalis PIKK family atypical protein kinase 0.001 0.0584 0.0916
Schistosoma mansoni hypothetical protein 0.0014 0.1566 0.1283
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.2869 0.4499
Schistosoma mansoni tar DNA-binding protein 0.0044 0.9945 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.6376 1
Schistosoma mansoni tar DNA-binding protein 0.0044 0.9945 1
Brugia malayi nuclear hormone receptor 0.0012 0.1136 0.0585
Brugia malayi Kringle domain containing protein 0.0017 0.2397 0.1926
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.1136 0.0589
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.8983 0.8999
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0013 0.1281 0.1204
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.1136 0.0836
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.1136 0.073
Entamoeba histolytica recQ family helicase, putative 0.0019 0.3108 0.3827
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3319 0.5205
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.3108 0.4874
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.1136 0.0585
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.1136 0.0836
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0025 0.46 0.6934
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.1136 0.0836
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0438 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.1136 0.0585
Brugia malayi steroid hormone receptor 0.0012 0.1136 0.0585
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.001 0.0584 0.0247
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0014 0.1566 0.1042
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.1136 0.0585
Echinococcus multilocularis tar DNA binding protein 0.0044 0.9945 1
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0438 0.011
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.1136 0.0589
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.1136 0.0585
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.001 0.0584 0.0262
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.1136 0.0589
Loa Loa (eye worm) RecQ helicase 0.0019 0.3108 0.2792
Schistosoma mansoni hypothetical protein 0.0035 0.7586 0.7545
Brugia malayi nuclear receptor NHR-88 0.0012 0.1136 0.0585
Loa Loa (eye worm) hypothetical protein 0.001 0.0438 0.0000000023483
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.1136 0.0836
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0031 0.6376 0.6287
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.4143 0.6498
Echinococcus multilocularis tissue type plasminogen activator 0.0017 0.2397 0.1937
Loa Loa (eye worm) hypothetical protein 0.0014 0.1566 0.118
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0019 0.3108 1
Entamoeba histolytica hypothetical protein 0.0035 0.7586 1
Schistosoma mansoni hypothetical protein 0.0014 0.1566 0.1283
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.1136 0.0589
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0031 0.6376 0.8333
Schistosoma mansoni nuclear hormone receptor 0.0012 0.1136 0.0836
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0019 0.3108 0.2696
Entamoeba histolytica recQ family DNA helicase 0.001 0.0438 0.0146
Schistosoma mansoni tar DNA-binding protein 0.0044 0.9945 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.1136 0.0585
Brugia malayi Protein kinase domain containing protein 0.0017 0.2397 0.1926
Schistosoma mansoni DNA helicase recq5 0.0019 0.3108 0.2887
Loa Loa (eye worm) hypothetical protein 0.0012 0.1136 0.073
Brugia malayi hypothetical protein 0.0035 0.7586 0.7436
Schistosoma mansoni tar DNA-binding protein 0.0044 0.9945 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.1136 0.0589
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.1136 0.0589
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0025 0.46 0.6934
Brugia malayi Latrophilin receptor protein 2 0.0014 0.1566 0.1042
Schistosoma mansoni hypothetical protein 0.0014 0.1566 0.1283
Echinococcus granulosus FTZ F1 alpha 0.0012 0.1136 0.0589
Brugia malayi latrophilin 2 splice variant baaae 0.003 0.6096 0.5854
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.1136 0.0589
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.1136 0.0589
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0014 0.1566 0.1048
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.1136 0.0589
Loa Loa (eye worm) hypothetical protein 0.003 0.6096 0.5917
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.4593 0.7204
Brugia malayi TAR-binding protein 0.0044 0.9945 0.9942
Echinococcus multilocularis bloom syndrome protein 0.0019 0.3108 0.2696
Giardia lamblia GTOR 0.0031 0.6376 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0031 0.6376 0.6151
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0044 0.9945 0.9943
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.1136 0.073
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0031 0.6376 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.3108 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.001 0.0584 0.0916
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.1136 0.0585
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.1136 0.0589
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.7586 0.7479
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.3108 0.4874
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.004 0.8983 0.8972
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.1136 0.0585
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0019 0.3108 0.2696
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.1136 0.0585
Schistosoma mansoni thyroid hormone receptor 0.0012 0.1136 0.0836
Trypanosoma cruzi target of rapamycin kinase 3 0.0025 0.46 0.701
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0039 0.879 0.8798
Echinococcus granulosus GPCR family 2 0.0014 0.1566 0.1048
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.8983 0.8999
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.004 0.8983 0.8972
Brugia malayi RNA recognition motif domain containing protein 0.0044 0.9945 0.9942
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.1136 0.073
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.2817 0.4418
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.2869 0.4499
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0031 0.6376 0.6187
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.6376 1
Schistosoma mansoni coup transcription factor 0.0012 0.1136 0.0836
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.4593 0.7204
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.1136 0.0585
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.6376 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1136 0.073
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.004 0.8983 0.8936
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0031 0.6376 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.3108 0.4357

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 89.2 % Inhibition of human HDAC1 in U937 cells assessed as residual activity at 5 uM ChEMBL. 18381238
Activity (binding) = 89.2 % Inhibition of human HDAC1 in U937 cells assessed as residual activity at 5 uM ChEMBL. 18381238
Activity (binding) = 92.5 % Inhibition of human HDAC4 in U937 cells assessed as residual activity at 5 uM ChEMBL. 18381238
Activity (binding) = 92.5 % Inhibition of human HDAC4 in U937 cells assessed as residual activity at 5 uM ChEMBL. 18381238

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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