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
Brugia malayi protein ZK524.3 0.002 0.0084 0.0654
Echinococcus granulosus leucyl tRNA synthetase 0.005 0.052 0.0502
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0285 0.3942 1
Schistosoma mansoni intermediate filament proteins 0.0026 0.0179 0.0161
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0179 0.0796
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0156 0.0158
Giardia lamblia Valine-tRNA ligase 0.0056 0.0603 0.1896
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
Echinococcus multilocularis lamin 0.0026 0.0179 0.0161
Trypanosoma brucei leucyl-tRNA synthetase, putative 0.0075 0.0881 0.4082
Toxoplasma gondii hypothetical protein 0.0026 0.0179 0.0796
Brugia malayi hypothetical protein 0.0025 0.0156 0.1221
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0075 0.0881 0.6417
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.0102 0.128 0.2927
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0281 0.2195
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0102 0.128 1
Plasmodium falciparum leucine--tRNA ligase, putative 0.0075 0.0881 0.1739
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0102 0.128 0.283
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.003 0.023 0.0211
Loa Loa (eye worm) hypothetical protein 0.0072 0.0844 0.0844
Onchocerca volvulus 0.0072 0.0844 1
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0102 0.128 1
Mycobacterium ulcerans valyl-tRNA synthetase 0.0056 0.0603 0.1006
Loa Loa (eye worm) VRS-2 protein 0.0026 0.0167 0.0167
Treponema pallidum isoleucyl-tRNA synthetase 0.0102 0.128 1
Onchocerca volvulus 0.003 0.023 0.0759
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.0913 0.0895
Loa Loa (eye worm) hypothetical protein 0.0055 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0025 0.0156 0.0156
Echinococcus granulosus neuropeptide s receptor 0.0454 0.6414 0.6407
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0285 0.3942 1
Treponema pallidum valyl-tRNA synthetase 0.0056 0.0603 0.3852
Brugia malayi Probable ClpP-like protease 0.0077 0.0913 0.7129
Echinococcus multilocularis lamin dm0 0.0026 0.0179 0.0161
Echinococcus multilocularis valyl tRNA synthetase 0.0056 0.0603 0.0585
Loa Loa (eye worm) hypothetical protein 0.0077 0.0913 0.0913
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0322 0.1395
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0056 0.0603 0.3975
Loa Loa (eye worm) hypothetical protein 0.005 0.052 0.052
Trichomonas vaginalis isoleucyl, leucyl, tyrosyl, valyl and methionyl-tRNA synthetases, putative 0.003 0.023 0.0567
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0102 0.128 1
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0102 0.128 1
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0026 0.0167 0.0091
Brugia malayi hypothetical protein 0.0016 0.0028 0.0216
Echinococcus multilocularis leucyl tRNA synthetase 0.0075 0.0881 0.0864
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0322 0.0304
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0019 0.0148
Trichomonas vaginalis valyl-tRNA synthetase, putative 0.003 0.023 0.0567
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0102 0.128 0.6329
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.07 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.0913 0.0895
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.07 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0172 0.0172
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.07 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.1632
Brugia malayi Inositol-1 0.0036 0.0322 0.2515
Echinococcus multilocularis neuropeptide receptor A26 0.0454 0.6414 0.6407
Loa Loa (eye worm) hypothetical protein 0.0015 0.0019 0.0019
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0322 0.1474
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0322 0.1395
Chlamydia trachomatis valine--tRNA ligase 0.0056 0.0603 0.3554
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0036 0.0313 0.1391
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0322 0.1474
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0507 0.3959
Leishmania major leucyl-tRNA synthetase, putative 0.0075 0.0881 0.645
Treponema pallidum leucyl-tRNA synthetase 0.003 0.023 0.0461
Schistosoma mansoni lamin 0.0026 0.0179 0.0161
Echinococcus multilocularis leucyl tRNA synthetase 0.005 0.052 0.0502
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0102 0.128 0.1264
Schistosoma mansoni isoleucine--tRNA ligase 0.0102 0.128 0.1264
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0322 0.1395
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0527 0.0925
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0102 0.128 1
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0527 0.0509
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0527 0.0709
Entamoeba histolytica leucyl-tRNA synthetase, putative 0.0075 0.0881 0.5836
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0156 0.0607
Loa Loa (eye worm) hypothetical protein 0.0033 0.0281 0.0281
Chlamydia trachomatis isoleucine--tRNA ligase 0.0102 0.128 1
Plasmodium falciparum valine--tRNA ligase, putative 0.005 0.052 0.0952
Echinococcus granulosus leucyl tRNA synthetase 0.0075 0.0881 0.0864
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0322 0.0933
Schistosoma mansoni hypothetical protein 0.0147 0.1932 0.1917
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0527 0.0709
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0102 0.128 0.261
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0322 0.0249
Giardia lamblia Isoleucyl-tRNA synthetase 0.0102 0.128 1
Entamoeba histolytica valyl tRNA synthetase, putative 0.0056 0.0603 0.2934
Echinococcus multilocularis musashi 0.0026 0.0179 0.0161
Echinococcus granulosus neuropeptide receptor A26 0.0454 0.6414 0.6407
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.184
Schistosoma mansoni leucyl-tRNA synthetase 0.002 0.0084 0.0065
Wolbachia endosymbiont of Brugia malayi valyl-tRNA synthetase 0.0056 0.0603 0.0777
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0045 0.0445 0.2566
Loa Loa (eye worm) hypothetical protein 0.002 0.0084 0.0084
Trypanosoma brucei valyl-tRNA synthetase, putative 0.0056 0.0603 0.2516
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.07 1 1
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0102 0.128 0.1264
Echinococcus granulosus intermediate filament protein 0.0026 0.0179 0.0161
Echinococcus granulosus lamin dm0 0.0026 0.0179 0.0161
Echinococcus multilocularis valyl tRNA synthetase 0.0056 0.0603 0.0585
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0285 0.3942 1
Plasmodium vivax hypothetical protein, conserved 0.0075 0.0881 0.6665
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
Loa Loa (eye worm) hypothetical protein 0.07 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.0913 0.195
Leishmania major isoleucyl-tRNA synthetase, putative 0.0102 0.128 1
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.003 0.023 0.0211
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.6502
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0913 0.6928
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0102 0.128 0.128
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0335 0.4669 1
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0052 0.0553 0.078
Schistosoma mansoni leucyl-tRNA synthetase 0.0075 0.0881 0.0864
Brugia malayi leucyl-tRNA synthetase 0.0075 0.0881 0.6883
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0322 0.0304
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0179 0.0179
Toxoplasma gondii valyl-tRNA synthetase 0.0056 0.0603 0.4341
Toxoplasma gondii tRNA synthetase, putative 0.005 0.052 0.3648
Plasmodium vivax valine--tRNA ligase, putative 0.0056 0.0603 0.4341
Schistosoma mansoni methionine-tRNA synthetase 0.003 0.023 0.0211
Schistosoma mansoni lamin 0.0026 0.0179 0.0161
Loa Loa (eye worm) hypothetical protein 0.0026 0.0179 0.0179
Echinococcus granulosus lamin 0.0026 0.0179 0.0161
Toxoplasma gondii leucyl-tRNA synthetase 0.0075 0.0881 0.6665
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0102 0.128 1
Brugia malayi Valyl-tRNA synthetase 0.0056 0.0603 0.4711
Schistosoma mansoni valine-tRNA ligase 0.0056 0.0603 0.0585
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0179 0.14
Schistosoma mansoni inositol monophosphatase 0.0036 0.0322 0.0304
Loa Loa (eye worm) hypothetical protein 0.07 1 1
Plasmodium falciparum valine--tRNA ligase, putative 0.0056 0.0603 0.1133
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0322 0.1474
Loa Loa (eye worm) hypothetical protein 0.0102 0.128 0.128
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.0913 0.6928
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0507 0.3959
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0072 0.0844 0.0826
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0102 0.128 0.2648
Toxoplasma gondii leucyl-tRNA synthetase (LeuRS2) 0.005 0.052 0.3648
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0056 0.0603 0.392
Echinococcus granulosus valyl tRNA synthetase 0.0056 0.0603 0.0585
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0072 0.0844 0.0826
Entamoeba histolytica valyl-tRNA synthetase, putative 0.0056 0.0603 0.2934
Brugia malayi isoleucyl-tRNA synthetase 0.0102 0.128 1
Mycobacterium tuberculosis Possible DNA glycosylase 0.0285 0.3942 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.1808
Loa Loa (eye worm) inositol-1 0.0036 0.0322 0.0322
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0156 0.0607
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0285 0.3942 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0156 0.0158
Schistosoma mansoni leucyl-tRNA synthetase 0.002 0.0084 0.0065
Echinococcus granulosus valyl tRNA synthetase 0.0056 0.0603 0.0585
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.003 0.023 0.0567
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.0913 0.0895
Loa Loa (eye worm) hypothetical protein 0.0045 0.0445 0.0445
Schistosoma mansoni valine-tRNA ligase 0.0056 0.0603 0.0585
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0045 0.0445 0.2497
Mycobacterium tuberculosis Probable valyl-tRNA synthase protein ValS (valyl-tRNA synthetase) (valine--tRNA ligase) (valine translase) 0.0056 0.0603 0.0916
Echinococcus multilocularis neuropeptide s receptor 0.0454 0.6414 0.6407
Leishmania major valyl-tRNA synthetase, putative 0.0056 0.0603 0.3975
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.184
Toxoplasma gondii isoleucyl-tRNA synthetase, putative 0.005 0.052 0.3648
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0913 0.6928
Schistosoma mansoni hypothetical protein 0.0033 0.0281 0.0263
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0285 0.3942 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.6663
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0913 0.6502
Brugia malayi valyl-tRNA synthetase family protein 0.005 0.052 0.4063
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0019 0.0019
Trypanosoma brucei RNA helicase, putative 0.0147 0.1932 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0019 0.0148
Loa Loa (eye worm) hypothetical protein 0.0049 0.0507 0.0507
Brugia malayi intermediate filament protein 0.0026 0.0179 0.14
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.005 0.052 0.0548
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0179 0.0208
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0075 0.0881 0.645
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0179 0.0179
Onchocerca volvulus 0.0056 0.0603 0.6379
Loa Loa (eye worm) hypothetical protein 0.0026 0.0167 0.0167
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0322 0.1991
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0527 0.0509
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0507 0.0507
Schistosoma mansoni inositol monophosphatase 0.0036 0.0322 0.0304
Loa Loa (eye worm) hypothetical protein 0.0036 0.0313 0.0313

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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