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

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
Homo sapiens ChEMBL23 1542093
Mus musculus 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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