Detailed information for compound 273076

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.63 | Formula: C24H34N6O3S
  • H donors: 1 H acceptors: 4 LogP: 1.65 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)CN1CCN(CC1)CCCCSc1ccccc1
  • InChi: 1S/C24H34N6O3S/c1-26-22-21(23(32)27(2)24(26)33)30(18-25-22)17-19(31)16-29-13-11-28(12-14-29)10-6-7-15-34-20-8-4-3-5-9-20/h3-5,8-9,18-19,31H,6-7,10-17H2,1-2H3
  • InChiKey: OAMGCJZVRSAYLH-UHFFFAOYSA-N  

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
Echinococcus granulosus mitogen activated protein kinase 11 0.0516 0.8118 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0107 0.1259 0.2206
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0369 0.5661 1
Onchocerca volvulus 0.0565 0.8949 0.9606
Brugia malayi SH2 domain containing protein 0.0043 0.0185 0.0082
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0369 0.5661 0.6934
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0043 0.0185 0.0304
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0038 0.0103 0.0114
Echinococcus granulosus aldo keto reductase 0.0369 0.5661 0.6934
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Echinococcus multilocularis aldo keto reductase 0.0369 0.5661 0.6934
Loa Loa (eye worm) TK/FER protein kinase 0.0043 0.0185 0.0082
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0043 0.0185 0.0101
Echinococcus multilocularis roundabout 2 0.006 0.0475 0.0464
Loa Loa (eye worm) TK/FER protein kinase 0.0043 0.0185 0.0082
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0192 0.2693 0.3231
Schistosoma mansoni tyrosine kinase 0.0043 0.0185 0.0259
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0516 0.8118 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0369 0.5661 0.6418
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Brugia malayi Variant SH3 domain containing protein 0.0061 0.0486 0.0386
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0061 0.0486 0.0795
Echinococcus multilocularis aldo keto reductase 0.0369 0.5661 0.6934
Schistosoma mansoni growth factor receptor-bound protein 0.0061 0.0486 0.0795
Echinococcus multilocularis NCK adaptor protein 0.0061 0.0486 0.0477
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0073 0.0689 0.1156
Mycobacterium tuberculosis Probable oxidoreductase 0.0369 0.5661 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0369 0.5661 0.6934
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Brugia malayi Protein kinase domain containing protein 0.0043 0.0185 0.0082
Schistosoma mansoni aldo-keto reductase 0.0369 0.5661 1
Brugia malayi hypothetical protein 0.0043 0.0185 0.0082
Schistosoma mansoni tyrosine kinase 0.0073 0.0689 0.1156
Brugia malayi protein-tyrosine kinase 0.0162 0.2188 0.2107
Trichomonas vaginalis aldo/keto reductase, putative 0.0369 0.5661 1
Loa Loa (eye worm) oxidoreductase 0.0369 0.5661 0.5616
Plasmodium falciparum aldehyde reductase, putative 0.0107 0.1259 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0516 0.8118 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0369 0.5661 0.6934
Loa Loa (eye worm) oxidoreductase 0.0369 0.5661 0.5616
Mycobacterium leprae Conserved hypothetical protein 0.0262 0.3866 0.5922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0043 0.0185 0.0101
Echinococcus granulosus tyrosine protein kinase Blk 0.0162 0.2188 0.2602
Brugia malayi Sex muscle abnormal protein 5 0.0061 0.0486 0.0386
Schistosoma mansoni pol-related 0.0369 0.5661 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0192 0.2693 0.3231
Schistosoma mansoni aldo-keto reductase 0.0369 0.5661 1
Plasmodium falciparum aldo-keto reductase, putative 0.0107 0.1259 0.5
Echinococcus granulosus roundabout 2 0.006 0.0475 0.0464
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0516 0.8118 1
Loa Loa (eye worm) TK/FER protein kinase 0.0043 0.0185 0.0082
Loa Loa (eye worm) hypothetical protein 0.0051 0.0312 0.0211
Trypanosoma brucei aldo-keto reductase, putative 0.0369 0.5661 0.6418
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0107 0.1259 0.1168
Loa Loa (eye worm) hypothetical protein 0.0061 0.0486 0.0386
Entamoeba histolytica aldose reductase, putative 0.0369 0.5661 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0192 0.2693 0.3231
Brugia malayi Protein kinase domain containing protein 0.0043 0.0185 0.0082
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0192 0.2693 0.3231
Trypanosoma cruzi aldo-keto reductase 0.0369 0.5661 0.6418
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0369 0.5661 0.6418
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0369 0.5661 0.6418
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0516 0.8118 0.8099
Loa Loa (eye worm) TK protein kinase 0.0162 0.2188 0.2107
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0369 0.5661 0.6934
Onchocerca volvulus Tyrosine kinase homolog 0.0587 0.9315 1
Leishmania major prostaglandin f synthase, putative 0.0369 0.5661 0.6418
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Onchocerca volvulus 0.0043 0.0185 0.0198
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0038 0.0103 0.0114
Loa Loa (eye worm) SRC-1 0.0192 0.2693 0.2617
Loa Loa (eye worm) TK/FER protein kinase 0.0043 0.0185 0.0082
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Echinococcus granulosus tyrosine protein kinase Lyn 0.0194 0.2725 0.3271
Entamoeba histolytica aldose reductase, putative 0.0369 0.5661 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Onchocerca volvulus 0.0369 0.5661 0.6077
Onchocerca volvulus 0.0369 0.5661 0.6077
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0369 0.5661 1
Echinococcus granulosus tyrosine kinase 0.0162 0.2188 0.2602
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0516 0.8118 1
Loa Loa (eye worm) oxidoreductase 0.0369 0.5661 0.5616
Trichomonas vaginalis aldo/keto reductase, putative 0.0369 0.5661 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0043 0.0185 0.0101
Schistosoma mansoni growth factor receptor-bound protein 0.0061 0.0486 0.0795
Onchocerca volvulus 0.0043 0.0185 0.0198
Schistosoma mansoni tyrosine kinase 0.0192 0.2693 0.4721
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0369 0.5661 1
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0061 0.0486 0.0386
Leishmania major aldo-keto reductase-like protein 0.0369 0.5661 0.6418
Schistosoma mansoni adapter molecule crk 0.0061 0.0486 0.0795
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0192 0.2693 0.3231
Echinococcus multilocularis tyrosine protein kinase Srms 0.0162 0.2188 0.2602
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0192 0.2693 0.3231
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0192 0.2693 0.3231
Echinococcus granulosus tyrosine protein kinase HCK 0.0131 0.1671 0.1956
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0369 0.5661 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0192 0.2693 0.3231
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0107 0.1259 0.1168
Echinococcus multilocularis mitogen activated protein kinase 14 0.0516 0.8118 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Entamoeba histolytica aldose reductase, putative 0.0369 0.5661 1
Brugia malayi SH2 domain containing protein 0.0043 0.0185 0.0082
Schistosoma mansoni nephrin 0.0048 0.0267 0.0405
Loa Loa (eye worm) oxidoreductase 0.0369 0.5661 0.5616
Schistosoma mansoni tyrosine kinase 0.0192 0.2693 0.4721
Brugia malayi Tyrosine-protein kinase abl-1 0.0073 0.0689 0.0592
Echinococcus granulosus tyrosine protein kinase Fyn 0.0192 0.2693 0.3231
Echinococcus multilocularis neuroglian 0.0048 0.0267 0.0204
Echinococcus multilocularis c src tyrosine kinase 0.0073 0.0689 0.0731
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Giardia lamblia Aldose reductase 0.0369 0.5661 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0043 0.0185 0.0082
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0043 0.0185 0.0101
Loa Loa (eye worm) TK/FER protein kinase 0.0043 0.0185 0.0082
Echinococcus granulosus voltage gated potassium channel subunit 0.0107 0.1259 0.1442
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0369 0.5661 0.5616
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0061 0.0486 0.0386
Echinococcus multilocularis tyrosine protein kinase Abl 0.0073 0.0689 0.0731
Echinococcus granulosus aldo keto reductase 0.0369 0.5661 0.6934
Echinococcus granulosus hypothetical protein 0.0369 0.5661 0.6934
Trichomonas vaginalis aldo/keto reductase, putative 0.0369 0.5661 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0107 0.1259 0.2206
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Toxoplasma gondii aldose reductase, putative 0.0369 0.5661 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0369 0.5661 0.6934
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0051 0.0312 0.026
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0192 0.2693 0.3231
Echinococcus multilocularis tyrosine kinase 0.0043 0.0185 0.0101
Schistosoma mansoni tyrosine kinase 0.0073 0.0689 0.1156
Echinococcus granulosus aldo keto reductase 0.0369 0.5661 0.6934
Echinococcus multilocularis growth factor receptor bound protein 2 0.0061 0.0486 0.0477
Loa Loa (eye worm) hypothetical protein 0.006 0.0475 0.0376
Trypanosoma brucei prostaglandin f synthase 0.0369 0.5661 0.6418
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0369 0.5661 0.5616
Loa Loa (eye worm) TK protein kinase 0.0131 0.1671 0.1584
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Brugia malayi NADH-dependent xylose reductase 0.0107 0.1259 0.1168
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0192 0.2693 0.3231
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0369 0.5661 0.6934
Echinococcus granulosus growth factor receptor bound protein 2 0.0061 0.0486 0.0477
Loa Loa (eye worm) TK/ABL protein kinase 0.0043 0.0185 0.0082
Loa Loa (eye worm) TK/FER protein kinase 0.0043 0.0185 0.0082
Echinococcus multilocularis tyrosine protein kinase Blk 0.0162 0.2188 0.2602
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0369 0.5661 0.5616
Echinococcus granulosus twitchin 0.005 0.0298 0.0243
Onchocerca volvulus 0.0043 0.0185 0.0198
Echinococcus granulosus tyrosine protein kinase ABL1 0.0043 0.0185 0.0101
Echinococcus granulosus neuroglian 0.0048 0.0267 0.0204
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Echinococcus granulosus tyrosine kinase 0.0043 0.0185 0.0101
Schistosoma mansoni vesicular amine transporter 0.0038 0.0103 0.0114
Plasmodium vivax aldehyde reductase, putative 0.0107 0.1259 0.5
Onchocerca volvulus 0.0369 0.5661 0.6077
Schistosoma mansoni nck2/grb4 0.0061 0.0486 0.0795
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Schistosoma mansoni potassium channel beta 0.0107 0.1259 0.217
Echinococcus multilocularis aldehyde reductase 0.0262 0.3866 0.4695
Loa Loa (eye worm) hypothetical protein 0.006 0.0475 0.0376
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Onchocerca volvulus 0.0043 0.0185 0.0198
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0369 0.5661 0.5616
Giardia lamblia Aldose reductase 0.0369 0.5661 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0516 0.8118 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0369 0.5661 0.6934
Loa Loa (eye worm) hypothetical protein 0.0369 0.5661 0.5616
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0073 0.0689 0.0731
Echinococcus multilocularis aldo keto reductase 0.0369 0.5661 0.6934
Echinococcus granulosus tyrosine protein kinase Fyn 0.0192 0.2693 0.3231
Echinococcus multilocularis voltage gated potassium channel subunit 0.0107 0.1259 0.1442
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0107 0.1259 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Onchocerca volvulus 0.0043 0.0185 0.0198
Echinococcus granulosus c src tyrosine kinase 0.0073 0.0689 0.0731
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0192 0.2693 0.3231
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Onchocerca volvulus 0.0369 0.5661 0.6077
Echinococcus multilocularis tyrosine protein kinase HCK 0.0131 0.1671 0.1956
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0192 0.2693 0.3231
Echinococcus multilocularis mitogen activated protein kinase 11 0.0516 0.8118 1
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.0172 0.0236
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Echinococcus granulosus tyrosine protein kinase Srms 0.0043 0.0185 0.0101
Echinococcus granulosus tyrosine protein kinase shark 0.0043 0.0185 0.0101
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0516 0.8118 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0628 1 1
Brugia malayi Protein kinase domain containing protein 0.0043 0.0185 0.0082
Brugia malayi Variant SH3 domain containing protein 0.0061 0.0486 0.0386
Loa Loa (eye worm) oxidoreductase 0.0369 0.5661 0.5616
Entamoeba histolytica protein kinase, putative 0.0131 0.1671 0.2936
Echinococcus granulosus tyrosine protein kinase Src42A 0.015 0.1985 0.2348
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0162 0.2188 0.2602
Loa Loa (eye worm) hypothetical protein 0.0043 0.0185 0.0082
Brugia malayi P38 map kinase family protein 2 0.0516 0.8118 0.8099
Brugia malayi Protein kinase domain containing protein 0.0043 0.0185 0.0082
Onchocerca volvulus 0.0369 0.5661 0.6077
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0162 0.2188 0.2602
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0369 0.5661 0.6934
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Onchocerca volvulus 0.0107 0.1259 0.1351
Onchocerca volvulus 0.0369 0.5661 0.6077
Loa Loa (eye worm) TK/FER protein kinase 0.0043 0.0185 0.0082
Schistosoma mansoni cell adhesion molecule 0.0051 0.0312 0.0485
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0073 0.0689 0.0731
Echinococcus multilocularis mitogen activated protein kinase 14 0.0516 0.8118 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Loa Loa (eye worm) TK/FER protein kinase 0.0043 0.0185 0.0082
Echinococcus granulosus tyrosine protein kinase Fyn 0.0192 0.2693 0.3231
Brugia malayi SRC-1 0.0192 0.2693 0.2617
Echinococcus multilocularis aldo keto reductase 0.0369 0.5661 0.6934
Onchocerca volvulus 0.0043 0.0185 0.0198
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0369 0.5661 0.6934
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0369 0.5661 0.6934
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0192 0.2693 0.3231
Loa Loa (eye worm) TK/FER protein kinase 0.0043 0.0185 0.0082
Echinococcus granulosus NCK adaptor protein 0.0061 0.0486 0.0477
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0107 0.1259 0.1442
Brugia malayi Protein kinase domain containing protein 0.0043 0.0185 0.0082
Echinococcus multilocularis tyrosine protein kinase Src42A 0.015 0.1985 0.2348
Trichomonas vaginalis aldo-keto reductase, putative 0.0369 0.5661 1
Mycobacterium ulcerans oxidoreductase 0.0369 0.5661 1
Schistosoma mansoni tyrosine kinase 0.0043 0.0185 0.0259
Echinococcus granulosus aldehyde reductase 0.0262 0.3866 0.4695

Activities

Activity type Activity value Assay description Source Reference
Decrease (functional) = 0 % Percent decrease in antiallergic activity by antigen/antibody reaction assay in rat by oral administration at a dose of 10 mg/kg ChEMBL. 2859374
Decrease (functional) = 0 % Percentage decrease in antiallergic activity against cutaneous reaction to histamine in rat, by oral administration at a dose of 10 mg/kg ChEMBL. 2859374
Decrease (functional) = 0 % Percentage decrease in bronchodilator activity against serotonin-induced bronchospasm reaction in guinea pig by intraveneous administration at dose 250 ug/kg ChEMBL. 2859374
Decrease (functional) = 13 % Percent decrease in bronchodilator activity against histamine-induced bronchospasm reaction in guinea pig by intraveneous administration at dose 250 ug/kg ChEMBL. 2859374
Decrease (functional) = 34 % Percent decrease in bronchodilator activity against acetylcholine-induced bronchospasm reaction in guinea pig by intraveneous administration at dose 250 ug/kg ChEMBL. 2859374

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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