Detailed information for compound 274733

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.58 | Formula: C25H28N4O3S
  • H donors: 2 H acceptors: 3 LogP: 2.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N(c1ccc2c3c1cccc3c(=O)[nH]2)Cc1ccc(cc1)S(=O)(=O)N1CCNCC1)C
  • InChi: 1S/C25H28N4O3S/c1-17(2)29(23-11-10-22-24-20(23)4-3-5-21(24)25(30)27-22)16-18-6-8-19(9-7-18)33(31,32)28-14-12-26-13-15-28/h3-11,17,26H,12-16H2,1-2H3,(H,27,30)
  • InChiKey: VTGQBPUXPMQZFV-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0333 0.0329
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0333 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.2213 0.4401
Echinococcus multilocularis PHD finger protein rhinoceros 0.0031 0.079 0.1473
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0063 0.2177 0.2425
Schistosoma mansoni ap endonuclease 0.002 0.0333 0.0161
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0019 0.0301 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0849 0.1594
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0019 0.0301 0.292
Schistosoma mansoni bromodomain containing protein 0.0068 0.2371 0.2283
Loa Loa (eye worm) hypothetical protein 0.0022 0.0446 0.0506
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0019 0.0301 0.4987
Loa Loa (eye worm) hypothetical protein 0.005 0.1603 0.1832
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.1218 0.1083
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0026 0.0599 0.0601
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Brugia malayi Bromodomain containing protein 0.004 0.1194 0.1289
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0129 0.4934 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.4934 0.565
Echinococcus granulosus cpg binding protein 0.0034 0.0928 0.1756
Brugia malayi Pre-SET motif family protein 0.0218 0.8729 1
Trichomonas vaginalis set domain proteins, putative 0.0249 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Schistosoma mansoni cpg binding protein 0.0034 0.0928 0.0781
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0019 0.0301 0.0256
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0019 0.0302 0.2957
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0333 0.392
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0255 0.0081
Loa Loa (eye worm) hypothetical protein 0.0014 0.0079 0.0087
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0129 0.4934 0.5612
Schistosoma mansoni cpg binding protein 0.003 0.0771 0.0617
Loa Loa (eye worm) phosphatidylinositol 3 0.0019 0.0301 0.034
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0019 0.0301 0.4987
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0333 0.0377
Brugia malayi Pre-SET motif family protein 0.0032 0.0849 0.0889
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0019 0.0301 0.7943
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Toxoplasma gondii exonuclease III APE 0.002 0.0333 0.16
Loa Loa (eye worm) hypothetical protein 0.0043 0.1302 0.1488
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.2162 0.2474
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0019 0.0301 0.292
Schistosoma mansoni hypothetical protein 0.0022 0.0413 0.0245
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0772 0.1437
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.1603 0.1483
Leishmania major phosphatidylinositol 3-kinase, putative 0.0019 0.0301 0.7943
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Echinococcus multilocularis zinc finger protein 0.0022 0.0439 0.0751
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.109 0.209
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0599 0.0596
Plasmodium vivax SET domain protein, putative 0.0032 0.0849 1
Schistosoma mansoni jumonji domain containing protein 0.0079 0.2855 0.2786
Schistosoma mansoni peptidylglycine monooxygenase 0.0129 0.4934 0.495
Echinococcus granulosus peregrin 0.0033 0.0895 0.1689
Toxoplasma gondii target of rapamycin (TOR), putative 0.0019 0.0301 0.1445
Loa Loa (eye worm) DOMON domain-containing protein 0.0025 0.0541 0.0616
Echinococcus multilocularis serine protein kinase ATM 0.0026 0.0599 0.1081
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Brugia malayi jmjC domain containing protein 0.0041 0.1218 0.1316
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0065 0.2258 0.2519
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0333 0.0329
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0019 0.0301 0.292
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.0255 0.0373
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0333 0.1068
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0031 0.079 0.0637
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.1218 0.1392
Leishmania major phosphatidylinositol kinase related protein, putative 0.0019 0.0302 0.8042
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0333 0.3677
Brugia malayi Bromodomain containing protein 0.008 0.2889 0.3248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Brugia malayi PHD-finger family protein 0.0028 0.0675 0.0688
Loa Loa (eye worm) phosphatidylinositol 3 0.0019 0.0301 0.034
Loa Loa (eye worm) DOMON domain-containing protein 0.0025 0.0541 0.0616
Brugia malayi PHD-finger family protein 0.0031 0.079 0.0822
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0255 0.0081
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0019 0.0301 0.4987
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0019 0.0301 0.4987
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0019 0.0301 0.0466
Onchocerca volvulus Alhambra homolog 0.0031 0.079 0.0263
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.2243 0.2149
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.1218 0.1083
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0019 0.0301 0.7943
Loa Loa (eye worm) hypothetical protein 0.0031 0.079 0.0901
Loa Loa (eye worm) hypothetical protein 0.0052 0.1711 0.1956
Giardia lamblia PHD finger protein 15 0.0031 0.079 1
Plasmodium vivax hypothetical protein, conserved 0.0031 0.079 0.931
Toxoplasma gondii histone lysine methyltransferase SET1 0.0061 0.206 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.1061 0.2031
Brugia malayi F/Y-rich N-terminus family protein 0.0022 0.0443 0.0421
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0019 0.0301 0.0466
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.01 0.3722 0.7507
Onchocerca volvulus 0.0032 0.0849 0.0325
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0849 0.0698
Trypanosoma brucei ISWI complex protein 0.0016 0.0178 0.2919
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Loa Loa (eye worm) hypothetical protein 0.0074 0.2628 0.3007
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0333 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0333 0.4211
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0282 0.0319
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Schistosoma mansoni zinc finger protein 0.0022 0.0439 0.0272
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.079 0.3825
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Echinococcus granulosus serine protein kinase ATM 0.0026 0.0599 0.1081
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Echinococcus granulosus zinc finger protein 0.0022 0.0439 0.0751
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0333 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0333 0.5
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0019 0.0301 0.292
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0019 0.0301 0.0256
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.2213 0.4401
Schistosoma mansoni dopamine-beta-monooxygenase 0.0244 0.9787 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0026 0.0599 1
Schistosoma mansoni cpg binding protein 0.0034 0.0928 0.0781
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.0255 0.0373
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0333 0.5523
Brugia malayi CXXC zinc finger family protein 0.003 0.0771 0.0799
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0446 0.6353
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.1218 0.2354
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.079 0.3825
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0771 0.0879
Onchocerca volvulus 0.003 0.0771 0.0243
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.079 0.0901
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0333 0.0652
Echinococcus multilocularis peregrin 0.0033 0.0895 0.1689
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0129 0.4934 1
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.1295 0.2512
Brugia malayi jmjC domain containing protein 0.01 0.3722 0.4212
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.0599 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Trypanosoma cruzi target of rapamycin kinase 3 0.0019 0.0301 0.292
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0019 0.0287 0.0113
Brugia malayi Bromodomain containing protein 0.0033 0.0895 0.0943
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0333 0.0532
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0333 0.0293
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.057 0.0409
Entamoeba histolytica hypothetical protein 0.0026 0.0599 1
Loa Loa (eye worm) hypothetical protein 0.004 0.1197 0.1368
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0026 0.0599 0.0439
Loa Loa (eye worm) hypothetical protein 0.0129 0.4934 0.565
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.109 0.209
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0019 0.0301 0.7943
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0849 0.0698
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0129 0.4934 0.5612
Echinococcus granulosus histone lysine methyltransferase setb 0.005 0.1603 0.3145
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.079 0.1473
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0413 0.047
Plasmodium falciparum phd finger protein, putative 0.0031 0.079 1
Schistosoma mansoni ap endonuclease 0.002 0.0333 0.0161
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0019 0.0301 0.0128
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0333 0.3677
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.057 0.1021
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.057 0.1021
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0019 0.0301 0.0128
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0019 0.0301 0.0466
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0019 0.0301 0.0466
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Schistosoma mansoni hypothetical protein 0.0031 0.079 0.0637
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.005 0.1603 0.3145
Brugia malayi DOMON domain containing protein 0.0025 0.0541 0.0534
Brugia malayi DOMON domain containing protein 0.0025 0.0541 0.0534
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0333 0.0532
Brugia malayi DOMON domain containing protein 0.0025 0.0541 0.0534
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0333 0.5
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0129 0.4934 0.495
Toxoplasma gondii FATC domain-containing protein 0.0026 0.0599 0.2897
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.1603 0.1483
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0301 0.0297
Loa Loa (eye worm) DOMON domain-containing protein 0.0025 0.0541 0.0616
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.01 0.3722 0.7507
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0019 0.0301 0.7943
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0849 0.411
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.8729 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1459 0.1668
Echinococcus granulosus jumonji domain containing protein 0.0042 0.1295 0.2512
Echinococcus multilocularis cpg binding protein 0.0034 0.0928 0.1756

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.9 uM Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leukemia cell line ChEMBL. 1542093
IC50 (functional) = 3.9 uM Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leukemia cell line ChEMBL. 1542093
IC50 (functional) = 5.9 uM Inhibition of cellular growth by the MTT colorimetric assay in GC3/M TK-, a human thymidine kinase deficient adenocarcinoma line ChEMBL. 1542093
IC50 (functional) = 6.8 uM Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human lymphoblasticof T-cell origin ChEMBL. 1542093
IC50 (functional) = 6.8 uM Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human lymphoblasticof T-cell origin ChEMBL. 1542093
Kii (binding) = 5.7 uM Inhibitory activity against thymidylate synthase from human ChEMBL. 1542093
Kii (binding) = 5.7 uM Inhibitory activity against thymidylate synthase from human ChEMBL. 1542093
Kii (binding) = 27 uM Inhibitory activity against thymidylate synthase from Escherichia coli ChEMBL. 1542093
Kii (binding) = 27 uM Inhibitory activity against thymidylate synthase from Escherichia coli ChEMBL. 1542093
Kis (binding) = 11 uM Inhibitory activity against thymidylate synthase from human ChEMBL. 1542093
Kis (binding) = 11 uM Inhibitory activity against thymidylate synthase from human ChEMBL. 1542093
Kis (binding) = 18 uM Compound was evaluated for its inhibitory activity against thymidylate synthase from Escherichia coli ChEMBL. 1542093
Kis (binding) = 18 uM Compound was evaluated for its inhibitory activity against thymidylate synthase from Escherichia coli ChEMBL. 1542093

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 1542093
Homo sapiens ChEMBL23 1542093

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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