Detailed information for compound 267677

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 642.706 | Formula: C36H34N8O4
  • H donors: 2 H acceptors: 6 LogP: 4.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCn1c(=O)c2cccc3c2c(c1=O)cc1c3[nH]c(n1)C)CCN(CCn1c(=O)c2cccc3c2c(c1=O)cc1c3[nH]c(n1)C)C
  • InChi: 1S/C36H34N8O4/c1-19-37-27-17-25-29-21(31(27)39-19)7-5-9-23(29)33(45)43(35(25)47)15-13-41(3)11-12-42(4)14-16-44-34(46)24-10-6-8-22-30(24)26(36(44)48)18-28-32(22)40-20(2)38-28/h5-10,17-18H,11-16H2,1-4H3,(H,37,39)(H,38,40)
  • InChiKey: GPHJRLRNOLITHM-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
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0285 0.3942 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0322 0.1991
Loa Loa (eye worm) hypothetical protein 0.002 0.0084 0.0084
Echinococcus granulosus lamin 0.0026 0.0179 0.0161
Echinococcus multilocularis valyl tRNA synthetase 0.0056 0.0603 0.0585
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0102 0.128 1
Echinococcus multilocularis leucyl tRNA synthetase 0.005 0.052 0.0502
Mycobacterium tuberculosis Probable valyl-tRNA synthase protein ValS (valyl-tRNA synthetase) (valine--tRNA ligase) (valine translase) 0.0056 0.0603 0.0916
Echinococcus multilocularis lamin dm0 0.0026 0.0179 0.0161
Loa Loa (eye worm) inositol-1 0.0036 0.0322 0.0322
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0102 0.128 1
Brugia malayi valyl-tRNA synthetase family protein 0.005 0.052 0.4063
Onchocerca volvulus 0.003 0.023 0.0759
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.1808
Echinococcus granulosus valyl tRNA synthetase 0.0056 0.0603 0.0585
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0102 0.128 0.283
Mycobacterium ulcerans valyl-tRNA synthetase 0.0056 0.0603 0.1006
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0179 0.0179
Trichomonas vaginalis isoleucyl, leucyl, tyrosyl, valyl and methionyl-tRNA synthetases, putative 0.003 0.023 0.0567
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0507 0.0507
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0019 0.0148
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0322 0.1474
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0335 0.4669 1
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.005 0.052 0.0548
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0045 0.0445 0.2497
Schistosoma mansoni lamin 0.0026 0.0179 0.0161
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0056 0.0603 0.392
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0019 0.0019
Brugia malayi protein ZK524.3 0.002 0.0084 0.0654
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.003 0.023 0.0567
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.6502
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0527 0.0509
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.003 0.023 0.0211
Brugia malayi hypothetical protein 0.0016 0.0028 0.0216
Loa Loa (eye worm) hypothetical protein 0.0025 0.0156 0.0156
Onchocerca volvulus 0.0056 0.0603 0.6379
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0056 0.0603 0.3975
Mycobacterium tuberculosis Possible DNA glycosylase 0.0285 0.3942 1
Echinococcus multilocularis valyl tRNA synthetase 0.0056 0.0603 0.0585
Plasmodium vivax hypothetical protein, conserved 0.0075 0.0881 0.6665
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0102 0.128 0.128
Toxoplasma gondii tRNA synthetase, putative 0.005 0.052 0.3648
Brugia malayi Valyl-tRNA synthetase 0.0056 0.0603 0.4711
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0285 0.3942 1
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0102 0.128 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0322 0.0304
Loa Loa (eye worm) hypothetical protein 0.0055 0.0591 0.0591
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.0913 0.6928
Echinococcus granulosus leucyl tRNA synthetase 0.005 0.052 0.0502
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0322 0.1395
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0285 0.3942 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0527 0.0709
Brugia malayi hypothetical protein 0.0025 0.0156 0.1221
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0102 0.128 1
Brugia malayi Probable ClpP-like protease 0.0077 0.0913 0.7129
Treponema pallidum leucyl-tRNA synthetase 0.003 0.023 0.0461
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0156 0.0607
Onchocerca volvulus 0.0072 0.0844 1
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0072 0.0844 0.0826
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0322 0.1474
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0036 0.0313 0.1391
Chlamydia trachomatis valine--tRNA ligase 0.0056 0.0603 0.3554
Loa Loa (eye worm) hypothetical protein 0.0015 0.0019 0.0019
Plasmodium falciparum valine--tRNA ligase, putative 0.005 0.052 0.0952
Loa Loa (eye worm) hypothetical protein 0.0033 0.0281 0.0281
Toxoplasma gondii valyl-tRNA synthetase 0.0056 0.0603 0.4341
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0156 0.0607
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0026 0.0167 0.0091
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0102 0.128 0.2648
Trypanosoma brucei valyl-tRNA synthetase, putative 0.0056 0.0603 0.2516
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0527 0.0925
Schistosoma mansoni valine-tRNA ligase 0.0056 0.0603 0.0585
Echinococcus granulosus intermediate filament protein 0.0026 0.0179 0.0161
Schistosoma mansoni methionine-tRNA synthetase 0.003 0.023 0.0211
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0072 0.0844 0.0826
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0102 0.128 0.6329
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0267 0.0233
Schistosoma mansoni isoleucine--tRNA ligase 0.0102 0.128 0.1264
Toxoplasma gondii hypothetical protein 0.0026 0.0179 0.0796
Plasmodium falciparum valine--tRNA ligase, putative 0.0056 0.0603 0.1133
Schistosoma mansoni hypothetical protein 0.0033 0.0281 0.0263
Loa Loa (eye worm) hypothetical protein 0.005 0.052 0.052
Loa Loa (eye worm) hypothetical protein 0.0072 0.0844 0.0844
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.6502
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.1632
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0285 0.3942 1
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0052 0.0553 0.078
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0527 0.0709
Echinococcus multilocularis neuropeptide s receptor 0.0454 0.6414 0.6407
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.0913 0.0895
Schistosoma mansoni leucyl-tRNA synthetase 0.002 0.0084 0.0065
Trichomonas vaginalis valyl-tRNA synthetase, putative 0.003 0.023 0.0567
Brugia malayi Inositol-1 0.0036 0.0322 0.2515
Trypanosoma brucei leucyl-tRNA synthetase, putative 0.0075 0.0881 0.4082
Toxoplasma gondii leucyl-tRNA synthetase 0.0075 0.0881 0.6665
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0075 0.0881 0.645
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.6663
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0322 0.1395
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0322 0.1474
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.07 1 1
Echinococcus multilocularis musashi 0.0026 0.0179 0.0161
Schistosoma mansoni leucyl-tRNA synthetase 0.002 0.0084 0.0065
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0281 0.2195
Leishmania major leucyl-tRNA synthetase, putative 0.0075 0.0881 0.645
Schistosoma mansoni intermediate filament proteins 0.0026 0.0179 0.0161
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.07 1 1
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0102 0.128 0.261
Entamoeba histolytica leucyl-tRNA synthetase, putative 0.0075 0.0881 0.5836
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.003 0.023 0.0211
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0102 0.128 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.184
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.0102 0.128 0.2927
Brugia malayi leucyl-tRNA synthetase 0.0075 0.0881 0.6883
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.0913 0.0895
Echinococcus multilocularis leucyl tRNA synthetase 0.0075 0.0881 0.0864
Loa Loa (eye worm) hypothetical protein 0.0102 0.128 0.128
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0913 0.6928
Loa Loa (eye worm) VRS-2 protein 0.0026 0.0167 0.0167
Echinococcus multilocularis lamin 0.0026 0.0179 0.0161
Schistosoma mansoni hypothetical protein 0.0147 0.1932 0.1917
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.184
Schistosoma mansoni valine-tRNA ligase 0.0056 0.0603 0.0585
Echinococcus granulosus valyl tRNA synthetase 0.0056 0.0603 0.0585
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0507 0.3959
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0156 0.0158
Treponema pallidum isoleucyl-tRNA synthetase 0.0102 0.128 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0507 0.0507
Leishmania major valyl-tRNA synthetase, putative 0.0056 0.0603 0.3975
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0527 0.0509
Schistosoma mansoni inositol monophosphatase 0.0036 0.0322 0.0304
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0102 0.128 0.1264
Entamoeba histolytica valyl-tRNA synthetase, putative 0.0056 0.0603 0.2934
Plasmodium falciparum leucine--tRNA ligase, putative 0.0075 0.0881 0.1739
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0322 0.0304
Brugia malayi intermediate filament protein 0.0026 0.0179 0.14
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0322 0.0933
Loa Loa (eye worm) hypothetical protein 0.0045 0.0445 0.0445
Loa Loa (eye worm) hypothetical protein 0.0036 0.0313 0.0313
Toxoplasma gondii isoleucyl-tRNA synthetase, putative 0.005 0.052 0.3648
Echinococcus granulosus neuropeptide s receptor 0.0454 0.6414 0.6407
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0285 0.3942 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0179 0.0796
Echinococcus granulosus neuropeptide receptor A26 0.0454 0.6414 0.6407
Loa Loa (eye worm) hypothetical protein 0.07 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0179 0.0179
Schistosoma mansoni leucyl-tRNA synthetase 0.0075 0.0881 0.0864
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.07 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0507 0.3959
Schistosoma mansoni lamin 0.0026 0.0179 0.0161
Loa Loa (eye worm) hypothetical protein 0.0026 0.0172 0.0172
Echinococcus granulosus leucyl tRNA synthetase 0.0075 0.0881 0.0864
Loa Loa (eye worm) hypothetical protein 0.0026 0.0167 0.0167
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0102 0.128 0.1264
Treponema pallidum valyl-tRNA synthetase 0.0056 0.0603 0.3852
Loa Loa (eye worm) hypothetical protein 0.07 1 1
Brugia malayi isoleucyl-tRNA synthetase 0.0102 0.128 1
Schistosoma mansoni isoleucine--tRNA ligase 0.0102 0.128 0.1264
Plasmodium vivax valine--tRNA ligase, putative 0.0056 0.0603 0.4341
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0913 0.6928
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.07 1 1
Leishmania major isoleucyl-tRNA synthetase, putative 0.0102 0.128 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.0913 0.0895
Entamoeba histolytica valyl tRNA synthetase, putative 0.0056 0.0603 0.2934
Toxoplasma gondii leucyl-tRNA synthetase (LeuRS2) 0.005 0.052 0.3648
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0075 0.0881 0.6417
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0322 0.0249
Giardia lamblia Isoleucyl-tRNA synthetase 0.0102 0.128 1
Echinococcus multilocularis neuropeptide receptor A26 0.0454 0.6414 0.6407
Trypanosoma brucei RNA helicase, putative 0.0147 0.1932 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0179 0.0179
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0179 0.14
Wolbachia endosymbiont of Brugia malayi valyl-tRNA synthetase 0.0056 0.0603 0.0777
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0102 0.128 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.0913 0.195
Giardia lamblia Valine-tRNA ligase 0.0056 0.0603 0.1896
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0322 0.1395
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0156 0.0158
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0045 0.0445 0.2566
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0322 0.0304
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0019 0.0148
Loa Loa (eye worm) hypothetical protein 0.0077 0.0913 0.0913
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0179 0.0208
Echinococcus granulosus lamin dm0 0.0026 0.0179 0.0161
Chlamydia trachomatis isoleucine--tRNA ligase 0.0102 0.128 1
Mycobacterium leprae PROBABLE VALYL-tRNA SYNTHASE PROTEIN VALS (VALYL-tRNA SYNTHETASE) (VALINE--tRNA LIGASE) (VALINE TRANSLASE) ELONGS TO CLASS-I AMI 0.0056 0.0603 0.1127

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.83 uM In vitro concentration required to reduce cell number to 50% in human colon carcinoma (HT-29) culture ChEMBL. 12477366
IC50 (functional) = 3.83 uM In vitro concentration required to reduce cell number to 50% in human colon carcinoma (HT-29) culture ChEMBL. 12477366
IC50 (functional) = 8.62 uM In vitro concentration required to reduce cell number to 50% in human cervical carcinoma (HeLa) culture ChEMBL. 12477366
IC50 (functional) = 8.62 uM In vitro concentration required to reduce cell number to 50% in human cervical carcinoma (HeLa) culture ChEMBL. 12477366
IC50 (functional) > 100 uM In vitro concentration required to reduce cell number to 50% in human postrate carcinoma (PC-3) culture ChEMBL. 12477366
IC50 (functional) > 100 uM In vitro concentration required to reduce cell number to 50% in human postrate carcinoma (PC-3) culture ChEMBL. 12477366

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12477366

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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