Detailed information for compound 108810

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.557 | Formula: C25H31N7O6
  • H donors: 4 H acceptors: 6 LogP: -1.25 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1CC(=O)N(C(=O)N1)CCOCc1ccccc1)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1
  • InChi: 1S/C25H31N7O6/c26-22(34)20-7-4-8-31(20)24(36)19(11-17-13-27-15-28-17)29-23(35)18-12-21(33)32(25(37)30-18)9-10-38-14-16-5-2-1-3-6-16/h1-3,5-6,13,15,18-20H,4,7-12,14H2,(H2,26,34)(H,27,28)(H,29,35)(H,30,37)
  • InChiKey: RZJUHYNIRIHETB-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
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.0032 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0005
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0039 0.1565
Schistosoma mansoni gliotactin 0.0661 0.1667 0.1667
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0039 0.0102
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0039 0.0102
Entamoeba histolytica hypothetical protein 0.0039 0.0073 0.2949
Echinococcus granulosus acetylcholinesterase 0.3912 1 1
Echinococcus multilocularis protein patched 0.0046 0.009 0.009
Echinococcus multilocularis neuroligin 0.0661 0.1667 0.1667
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0017 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.009 0.0543
Echinococcus multilocularis acetylcholinesterase 0.3912 1 1
Brugia malayi Carboxylesterase family protein 0.0661 0.1667 0.1653
Echinococcus multilocularis carboxylesterase 5A 0.3912 1 1
Schistosoma mansoni hypothetical protein 0.0017 0.0017 0.0017
Echinococcus multilocularis BC026374 protein (S09 family) 0.0661 0.1667 0.1667
Echinococcus multilocularis muscleblind protein 0.0163 0.039 0.039
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0107 0.0247 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0112 0.0095
Schistosoma mansoni hypothetical protein 0.0044 0.0086 0.0086
Echinococcus multilocularis muscleblind protein 1 0.0163 0.039 0.039
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0661 0.1667 1
Brugia malayi CHE-14 protein 0.0046 0.009 0.0074
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0076 0.3057
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0112 0.0095
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0039 0.0102
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.0032 0.4199
Echinococcus multilocularis snurportin 1 0.0335 0.0832 0.0832
Onchocerca volvulus 0.0661 0.1667 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0019 0.0016
Echinococcus granulosus Niemann Pick C1 protein 0.0107 0.0247 0.0247
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0661 0.1667 1
Brugia malayi Importin beta-1 subunit 0.0031 0.0053 0.0037
Brugia malayi hypothetical protein 0.0039 0.0073 0.0057
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0661 0.1667 0.1653
Schistosoma mansoni patched 1 0.0046 0.009 0.009
Schistosoma mansoni inositol monophosphatase 0.004 0.0076 0.0076
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0039 0.09
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.0032 0.5991
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0112 0.0095
Loa Loa (eye worm) hypothetical protein 0.0163 0.039 0.0374
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0076 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0017 0.0017
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0073 0.0073
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0032 0.2566
Schistosoma mansoni hypothetical protein 0.0017 0.0017 0.0017
Schistosoma mansoni hypothetical protein 0.0044 0.0086 0.0086
Brugia malayi Niemann-Pick C1 protein precursor 0.0107 0.0247 0.0231
Loa Loa (eye worm) hypothetical protein 0.0026 0.0039 0.0022
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0053 0.6167
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0017 0.2198
Echinococcus multilocularis para nitrobenzyl esterase 0.0661 0.1667 0.1667
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0038 0.3587
Echinococcus multilocularis Niemann Pick C1 protein 0.0107 0.0247 0.0247
Echinococcus granulosus Protein patched homolog 1 0.0046 0.009 0.009
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0053 0.6167
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0017 0.0017
Schistosoma mansoni ran 0.0023 0.0032 0.0032
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0039 0.0022
Loa Loa (eye worm) hypothetical protein 0.0163 0.039 0.0374
Brugia malayi Carboxylesterase family protein 0.0661 0.1667 0.1653
Plasmodium vivax importin-beta 2, putative 0.0031 0.0053 1
Schistosoma mansoni hypothetical protein 0.0044 0.0086 0.0086
Loa Loa (eye worm) carboxylesterase 0.0661 0.1667 0.1653
Trichomonas vaginalis ran, putative 0.0023 0.0032 0.0191
Echinococcus granulosus GPCR family 2 0.0017 0.0017 0.0017
Echinococcus multilocularis GPCR, family 2 0.0017 0.0017 0.0017
Schistosoma mansoni hypothetical protein 0.0185 0.0446 0.0446
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.3912 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0039 0.0134
Loa Loa (eye worm) hypothetical protein 0.0026 0.0039 0.0022
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0046 0.009 0.0074
Onchocerca volvulus 0.0661 0.1667 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0017 0.3135
Schistosoma mansoni hypothetical protein 0.0335 0.0832 0.0832
Echinococcus granulosus carboxylesterase 5A 0.3912 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0661 0.1667 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0017 0.0017
Echinococcus granulosus sodium channel protein 0.0113 0.0262 0.0262
Echinococcus multilocularis geminin 0.0185 0.0446 0.0446
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0661 0.1667 0.1667
Brugia malayi Carboxylesterase family protein 0.3912 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0109 0.0252 0.0252
Schistosoma mansoni ran 0.0023 0.0032 0.0032
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0076 1
Schistosoma mansoni hypothetical protein 0.0039 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.0056 0.0117 0.0101
Loa Loa (eye worm) hypothetical protein 0.0661 0.1667 0.1653
Loa Loa (eye worm) hypothetical protein 0.0026 0.0039 0.0022
Echinococcus granulosus importin subunit beta 1 0.0031 0.0053 0.0053
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0883 0.2237 0.2237
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0019 0.0016
Brugia malayi isocitrate dehydrogenase 0.0017 0.0017 0.0000072159
Onchocerca volvulus 0.0661 0.1667 1
Mycobacterium ulcerans hypothetical protein 0.0026 0.0039 0.0102
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0017 0.0017
Onchocerca volvulus 0.0661 0.1667 1
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0076 0.0076
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0017 0.2198
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0038 0.0227
Schistosoma mansoni acetylcholinesterase 0.0661 0.1667 0.1667
Schistosoma mansoni BC026374 protein (S09 family) 0.0661 0.1667 0.1667
Loa Loa (eye worm) hypothetical protein 0.0031 0.0053 0.0037
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0053 0.0053
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0053 0.701
Echinococcus multilocularis sodium channel protein 0.0113 0.0262 0.0262
Echinococcus granulosus geminin 0.0185 0.0446 0.0446
Echinococcus granulosus muscleblind protein 0.0163 0.039 0.039
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0017 0.0017
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0076 0.0454
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0039 0.0022
Entamoeba histolytica hypothetical protein 0.0025 0.0038 0.1528
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0076 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0005
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0076 0.0326
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.0032 0.0032
Brugia malayi hypothetical protein 0.0661 0.1667 0.1653
Echinococcus multilocularis protein dispatched 1 0.0053 0.0107 0.0107
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0113 0.0262 0.0262
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0017 0.0017
Loa Loa (eye worm) carboxylesterase 0.0661 0.1667 0.1653
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.0032 0.0015
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.0032 0.2566
Schistosoma mansoni hypothetical protein 0.0044 0.0086 0.0086
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0017 0.0017
Entamoeba histolytica hypothetical protein 0.0039 0.0073 0.2949
Echinococcus granulosus acetylcholinesterase 0.3912 1 1
Schistosoma mansoni inositol monophosphatase 0.004 0.0076 0.0076
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0661 0.1667 1
Loa Loa (eye worm) hypothetical protein 0.0661 0.1667 0.1653
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0076 0.0076
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0065 0.0292
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.0032 0.0032
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0076 1
Brugia malayi Carboxylesterase family protein 0.0661 0.1667 0.1653
Loa Loa (eye worm) inositol-1 0.004 0.0076 0.0059
Schistosoma mansoni importin beta-1 0.0031 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0017 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0661 0.1667 0.1653
Entamoeba histolytica Ran family GTPase 0.0023 0.0032 0.1284
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.0065 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0039 0.09
Echinococcus granulosus BC026374 protein S09 family 0.0661 0.1667 0.1667
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0076 0.0454
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.0661 0.1667 0.1653
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0022 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0022 0.0032
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0005
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0039 0.0102
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0039 0.1565
Schistosoma mansoni neuroligin 3 (S09 family) 0.0661 0.1667 0.1667
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0076 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.009 0.0074
Echinococcus granulosus sterol regulatory element binding protein 0.0046 0.009 0.009
Leishmania major importin beta-1 subunit, putative 0.0025 0.0038 0.0863
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0005
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0039 0.0102
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0661 0.1667 0.1667
Echinococcus granulosus snurportin 1 0.0335 0.0832 0.0832
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0017 0.0017
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0017 0.0000072159
Onchocerca volvulus 0.0661 0.1667 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0022 0.4144
Plasmodium falciparum importin beta, putative 0.0031 0.0053 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0113 0.0262 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0017 0.3135
Loa Loa (eye worm) hypothetical protein 0.0054 0.0112 0.0095
Loa Loa (eye worm) acetylcholinesterase 1 0.3912 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0019 0.0016
Echinococcus granulosus neuroligin 0.0661 0.1667 0.1667
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0661 0.1667 0.1667
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0039 0.0102
Loa Loa (eye worm) carboxylesterase 0.3912 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0661 0.1667 0.1667
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0022 0.4144
Loa Loa (eye worm) hypothetical protein 0.0107 0.0247 0.0231
Brugia malayi Inositol-1 0.004 0.0076 0.0059
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0039 0.0102
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0335 0.0832 0.0817
Echinococcus multilocularis sterol regulatory element binding protein 0.0046 0.009 0.009
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0076 0.2405
Echinococcus multilocularis acetylcholinesterase 0.3912 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0068 0.0051
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.0032 0.5991
Echinococcus multilocularis Niemann Pick C1 protein 0.0153 0.0365 0.0365
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0038 0.0227
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0032 0.0015
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0039 0.0134
Echinococcus granulosus Niemann Pick C1 protein 0.0153 0.0365 0.0365
Trichomonas vaginalis spcc417.12 protein, putative 0.0661 0.1667 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0022 0.0005
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0038 0.0227
Leishmania major GTP-binding protein, putative 0.0023 0.0032 0.0617
Echinococcus granulosus para nitrobenzyl esterase 0.0661 0.1667 0.1667
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0032 0.2566
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0039 0.09
Brugia malayi RNA, U transporter 1 0.0089 0.0201 0.0185
Echinococcus multilocularis expressed conserved protein 0.0101 0.0231 0.0231
Brugia malayi Muscleblind-like protein 0.0163 0.039 0.0374
Entamoeba histolytica hypothetical protein 0.0039 0.0073 0.2949
Schistosoma mansoni hypothetical protein 0.0185 0.0446 0.0446
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0073 0.0073
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0068 0.0051
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0039 0.0022
Schistosoma mansoni hypothetical protein 0.0037 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0661 0.1667 0.1653
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0017 0.0017
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0076 0.0454
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.3912 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0039 0.1565
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0661 0.1667 0.1667
Loa Loa (eye worm) hypothetical protein 0.0661 0.1667 0.1653
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0019 0.0016
Entamoeba histolytica hypothetical protein 0.0039 0.0073 0.2949
Mycobacterium tuberculosis Carboxylesterase LipT 0.0661 0.1667 1
Loa Loa (eye worm) hypothetical protein 0.3912 1 1
Brugia malayi Carboxylesterase family protein 0.0661 0.1667 0.1653
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0017 0.0000072159
Echinococcus granulosus expressed conserved protein 0.0101 0.0231 0.0231

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NA 0 Evaluated for the effect on spontaneous locomotor activity in rats by intraperitoneal (ip) administration relative to TRH ChEMBL. 2115588
Activity (functional) = 0.4 Effect on pentobarbitol anesthesia (antagonist activity) in mice by intravenous (iv) administration relative to TRH ChEMBL. 2115588
Activity (functional) = 1.1 Effect on reserpine-induced hypothermia (antagonist activity) in mice by intraperitoneal (ip) administration relative to TRH ChEMBL. 2115588
Mortality (ADMET) = 0 Toxicity and mortality indicates the number of dead animals / number of animals used at dose of 500 mg/kg by administering intravenously (iv) in 3 mice. ChEMBL. 2115588

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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