Detailed information for compound 1618993

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.512 | Formula: C20H26N4S
  • H donors: 2 H acceptors: 0 LogP: 3.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN[C@@H]1CC[C@@H](CC1)N1CCc2c1cc(cc2)NC(=N)c1cccs1
  • InChi: 1S/C20H26N4S/c1-22-15-6-8-17(9-7-15)24-11-10-14-4-5-16(13-18(14)24)23-20(21)19-3-2-12-25-19/h2-5,12-13,15,17,22H,6-11H2,1H3,(H2,21,23)/t15-,17+
  • InChiKey: HGVUTNMCDMGTOE-WOVMCDHWSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Nitric oxide synthase, inducible Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Rattus norvegicus Nitric oxide synthase, endothelial Starlite/ChEMBL References
Rattus norvegicus Nitric-oxide synthase, brain Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0475 0.1557 0.178
Plasmodium vivax acyl carrier protein, putative 0.0153 0.0407 0.3216
Echinococcus multilocularis AMP dependent ligase 0.0153 0.0407 0.1498
Onchocerca volvulus Fatty acid synthase homolog 0.2729 0.959 1
Plasmodium vivax malonyl CoA-acyl carrier protein transacylase precursor, putative 0.0096 0.0203 0.1502
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0094 0.0197 0.0223
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0118 0.0284 0.1749
Leishmania major quinone oxidoreductase, putative 0.0094 0.0197 0.1187
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0475 0.1557 0.178
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0118 0.0284 0.2184
Leishmania major p450 reductase, putative 0.0118 0.0284 0.1779
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0153 0.0407 0.0275
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1467 0.5093 0.6408
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.0153 0.0407 0.0461
Toxoplasma gondii acyl carrier protein ACP 0.0153 0.0407 0.0618
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1488 0.5168 0.6507
Leishmania major d-xylulose reductase, putative 0.0094 0.0197 0.1187
Brugia malayi Calcitonin receptor-like protein seb-1 0.0047 0.003 0.0009
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.038 0.1217 1
Leishmania major nuclear receptor binding factor-like protein 0.0094 0.0197 0.1187
Mycobacterium ulcerans Type I modular polyketide synthase 0.1488 0.5168 0.6507
Echinococcus granulosus NADH dehydrogenase 0.0153 0.0407 0.2568
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.038 0.1217 1
Trypanosoma brucei Trans-2-enoyl-ACP reductase 2, putative 0.0094 0.0197 0.1457
Leishmania major oxidoreductase-like protein 0.0094 0.0197 0.1187
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0153 0.0407 0.0275
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0153 0.0407 0.0275
Trypanosoma cruzi oxidoreductase, putative 0.0094 0.0197 0.1457
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0118 0.0284 0.2184
Mycobacterium tuberculosis Hypothetical protein 0.0456 0.1488 0.1689
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.038 0.1217 0.1334
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.038 0.1217 0.1198
Onchocerca volvulus 0.2635 0.9254 0.9643
Mycobacterium tuberculosis Conserved hypothetical protein 0.0153 0.0407 0.0275
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0232 0.069 0.0645
Plasmodium vivax flavodoxin domain containing protein 0.0105 0.0236 0.1782
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.1193 0.4114 0.5126
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0118 0.0284 0.1021
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0153 0.0407 0.0275
Brugia malayi Alcohol dehydrogenase class III 0.0094 0.0197 0.0177
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0047 0.003 0.0009
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0118 0.0284 0.2184
Echinococcus multilocularis serotonin transporter 0.0109 0.0253 0.0898
Brugia malayi FAD binding domain containing protein 0.0073 0.0123 0.0102
Mycobacterium ulcerans malonyl CoA-acyl carrier protein transacylase FabD 0.0096 0.0203 0.0007
Loa Loa (eye worm) hypothetical protein 0.0094 0.0197 0.0223
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0153 0.0407 0.0275
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0153 0.0407 0.0275
Trypanosoma brucei acyl transferase-like protein 0.0096 0.0203 0.1502
Schistosoma mansoni methyltransferase-related 0.0456 0.1488 0.975
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0153 0.0407 0.0275
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1193 0.4114 0.5126
Treponema pallidum acyl carrier protein 0.0153 0.0407 1
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0232 0.069 0.0645
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0094 0.0197 0.0177
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1488 0.5168 0.6507
Echinococcus granulosus geminin 0.016 0.0434 0.2746
Mycobacterium ulcerans acyl carrier protein 0.0153 0.0407 0.0275
Trypanosoma brucei oxidoreductase, putative 0.0094 0.0197 0.1457
Echinococcus granulosus AMP dependent ligase 0.0153 0.0407 0.2568
Trypanosoma cruzi acyl transferase-like protein, putative 0.0096 0.0203 0.1502
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.1193 0.4114 0.5126
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0118 0.0284 0.1779
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.038 0.1217 0.4638
Schistosoma mansoni hypothetical protein 0.0153 0.0407 0.2495
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0073 0.0123 0.0585
Mycobacterium ulcerans acyl carrier protein 0.0153 0.0407 0.0275
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0094 0.0197 0.0232
Mycobacterium ulcerans polyketide synthase 0.1582 0.5503 0.6945
Loa Loa (eye worm) acyl carrier protein 0.0696 0.2344 0.2652
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0118 0.0284 0.1021
Loa Loa (eye worm) hypothetical protein 0.0118 0.0284 0.0321
Loa Loa (eye worm) flavodoxin family protein 0.0045 0.0024 0.0027
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0118 0.0284 0.2184
Mycobacterium ulcerans Type I modular polyketide synthase 0.1488 0.5168 0.6507
Loa Loa (eye worm) raf kinase 0.0464 0.1517 0.1717
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0976 0.334 0.4114
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0045 0.0024 0.0088
Mycobacterium tuberculosis Conserved protein 0.0456 0.1488 0.1689
Toxoplasma gondii type I fatty acid synthase, putative 0.1582 0.5503 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0109 0.0253 0.5968
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0045 0.0024 0.0088
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1467 0.5093 0.6408
Loa Loa (eye worm) hypothetical protein 0.0094 0.0197 0.0223
Toxoplasma gondii type I fatty acid synthase 0.0232 0.069 0.1138
Leishmania major acyl carrier protein, putative 0.0153 0.0407 0.262
Mycobacterium leprae Probable polyketide synthase Pks1 0.1582 0.5503 0.6945
Onchocerca volvulus Acyl carrier protein, mitochondrial homolog 0.0153 0.0407 0.0223
Schistosoma mansoni alcohol dehydrogenase 0.0094 0.0197 0.1086
Mycobacterium ulcerans acyl-CoA synthetase 0.0153 0.0407 0.0275
Plasmodium falciparum nitric oxide synthase, putative 0.0118 0.0284 0.2184
Plasmodium falciparum acyl carrier protein 0.0153 0.0407 0.3216
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0861 0.293 0.3577
Schistosoma mansoni NADPH flavin oxidoreductase 0.006 0.0075 0.0263
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0118 0.0284 0.2184
Brugia malayi Raf kinase 0.045 0.1467 0.1449
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0094 0.0197 0.1457
Echinococcus multilocularis NADH dehydrogenase 0.0153 0.0407 0.1498
Wolbachia endosymbiont of Brugia malayi ACP S-malonyltransferase 0.0096 0.0203 0.0053
Echinococcus multilocularis raf serine:threonine protein kinase 0.0466 0.1525 0.5834
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0765 0.2589 0.4635
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.038 0.1217 0.7949
Mycobacterium ulcerans Type I modular polyketide synthase 0.1488 0.5168 0.6507
Brugia malayi Methyltransferase-like protein 4 0.0456 0.1488 0.147
Leishmania major oxidoreductase, putative 0.0094 0.0197 0.1187
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0768 0.2599 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0982 0.3363 0.6059
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0153 0.0407 0.0275
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0118 0.0284 0.2184
Brugia malayi flavodoxin family protein 0.0118 0.0284 0.0264
Entamoeba histolytica acyl-CoA synthetase, putative 0.0153 0.0407 1
Schistosoma mansoni cytochrome P450 reductase 0.0118 0.0284 0.1668
Mycobacterium ulcerans polyketide synthase Pks13 0.2237 0.7837 1
Schistosoma mansoni [ACP] S-malonyltransferase 0.0096 0.0203 0.1123
Loa Loa (eye worm) solute carrier family 6 member 4 0.0109 0.0253 0.0286
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1582 0.5503 0.6945
Echinococcus granulosus methionine synthase reductase 0.0073 0.0123 0.0676
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.038 0.1217 0.1377
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0465 0.1521 0.1733
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0153 0.0407 0.0275
Trypanosoma cruzi oxidoreductase, putative 0.0094 0.0197 0.1457
Schistosoma mansoni hypothetical protein 0.016 0.0434 0.2675
Loa Loa (eye worm) acyl carrier protein 0.0153 0.0407 0.0461
Brugia malayi Phosphopantetheine attachment site family protein 0.0153 0.0407 0.0387
Trichomonas vaginalis conserved hypothetical protein 0.0456 0.1488 1
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0094 0.0197 0.1457
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0217 0.0636 0.513
Loa Loa (eye worm) FAD binding domain-containing protein 0.0073 0.0123 0.0139
Loa Loa (eye worm) hypothetical protein 0.0109 0.0253 0.0286
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.038 0.1217 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0976 0.334 0.4114
Schistosoma mansoni zinc binding dehydrogenase 0.0094 0.0197 0.1086
Brugia malayi flavodoxin family protein 0.0045 0.0024 0.0003
Loa Loa (eye worm) norepinephrine transporter 0.0109 0.0253 0.0286
Mycobacterium ulcerans polyketide synthase MbtD 0.0465 0.1521 0.1733
Wolbachia endosymbiont of Brugia malayi acyl carrier protein 0.0153 0.0407 0.2059
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0045 0.0024 0.0088
Leishmania major cytochrome P450 reductase, putative 0.0105 0.0236 0.1452
Giardia lamblia Methyltransferase like 2 0.0456 0.1488 1
Loa Loa (eye worm) serotonin transporter b 0.0109 0.0253 0.0286
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.2237 0.7837 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1488 0.5168 0.5158
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0094 0.0197 0.0177
Leishmania major hypothetical protein, conserved 0.0456 0.1488 1
Mycobacterium ulcerans thioesterase 0.1261 0.4359 0.5447
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.038 0.1217 0.2108
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.038 0.1217 0.1334
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0094 0.0197 0.1457
Schistosoma mansoni [ACP] S-malonyltransferase 0.0096 0.0203 0.1123
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1414 0.4904 0.6161
Loa Loa (eye worm) hypothetical protein 0.0094 0.0197 0.0223
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0232 0.069 0.0645
Trypanosoma brucei oxidoreductase, putative 0.0094 0.0197 0.1457
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0109 0.0253 0.1457
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.1213 0.4185 0.522
Schistosoma mansoni hypothetical protein 0.016 0.0434 0.2675
Mycobacterium tuberculosis Probable acyl carrier protein AcpA (ACP) 0.0153 0.0407 0.0275
Echinococcus multilocularis geminin 0.016 0.0434 0.1602
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0118 0.0284 0.2184
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1414 0.4904 0.5549
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0045 0.0024 0.0088
Plasmodium falciparum malonyl CoA-acyl carrier protein transacylase 0.0096 0.0203 0.1502
Trypanosoma cruzi Acyl carrier protein, mitochondrial, putative 0.0153 0.0407 0.3216
Echinococcus granulosus raf serine:threonine protein kinase 0.0466 0.1525 1
Brugia malayi AMP-binding enzyme family protein 0.0465 0.1521 0.1503
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0094 0.0197 0.1265
Trypanosoma cruzi acyl transferase-like protein 0.0096 0.0203 0.1502
Mycobacterium ulcerans thioesterase TesA 0.1261 0.4359 0.5447
Leishmania major zinc binding dehydrogenase-like protein 0.0094 0.0197 0.1187
Brugia malayi FAD binding domain containing protein 0.0118 0.0284 0.0264
Mycobacterium ulcerans polyketide synthase 0.1488 0.5168 0.6507
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.0094 0.0197 0.1187
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1488 0.5168 0.6507
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1488 0.5168 0.6507
Mycobacterium ulcerans polyketide synthase MbtC 0.038 0.1217 0.1334
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0094 0.0197 0.453
Mycobacterium ulcerans polyketide synthase Pks9 0.0976 0.334 0.4114
Mycobacterium tuberculosis Probable thioesterase TesA 0.1261 0.4359 0.5447
Loa Loa (eye worm) hypothetical protein 0.0823 0.2795 0.3163
Mycobacterium ulcerans fatty acid synthase Fas 0.0475 0.1557 0.178
Brugia malayi ADP-specific Phosphofructokinase/Glucokinase conserved region family protein 0.0096 0.0203 0.0182
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.038 0.1217 1
Toxoplasma gondii type I fatty acid synthase, putative 0.1077 0.3703 0.6686
Loa Loa (eye worm) fatty acid synthase 0.1494 0.5186 0.5869
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1582 0.5503 0.6945
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0232 0.069 0.0645
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0118 0.0284 0.1749
Loa Loa (eye worm) hypothetical protein 0.0109 0.0253 0.0286
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1582 0.5503 0.6945
Trypanosoma cruzi oxidoreductase, putative 0.0094 0.0197 0.1457
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0021 0.0024
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1488 0.5168 0.6507
Loa Loa (eye worm) FAD binding domain-containing protein 0.0118 0.0284 0.0321
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.038 0.1217 0.8148
Schistosoma mansoni diflavin oxidoreductase 0.0059 0.0072 0.0241
Loa Loa (eye worm) hypothetical protein 0.2518 0.8837 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1582 0.5503 0.6945
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1488 0.5168 0.6507
Loa Loa (eye worm) hypothetical protein 0.0047 0.003 0.0034
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.037 0.1181 0.1287
Trypanosoma brucei Acyl carrier protein, mitochondrial 0.0153 0.0407 0.3216
Mycobacterium leprae conserved hypothetical protein 0.0153 0.0407 0.0275
Entamoeba histolytica acyl-CoA synthetase, putative 0.0153 0.0407 1
Trypanosoma cruzi p450 reductase, putative 0.0118 0.0284 0.2184
Onchocerca volvulus 0.0153 0.0407 0.0223
Loa Loa (eye worm) hypothetical protein 0.0094 0.0197 0.0223
Mycobacterium leprae Polyketide synthase Pks13 0.2237 0.7837 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0203 0.0229
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.1261 0.4359 0.5447
Schistosoma mansoni serine/threonine protein kinase 0.0466 0.1525 1
Echinococcus granulosus serotonin transporter 0.0109 0.0253 0.154
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.0094 0.0197 0.453
Mycobacterium tuberculosis Acyl carrier protein (ACP) MbtL 0.0153 0.0407 0.0275
Echinococcus multilocularis methionine synthase reductase 0.0073 0.0123 0.0395
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0094 0.0197 0.1265
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0109 0.0253 0.0232
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.038 0.1217 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0118 0.0284 0.2184
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.038 0.1217 0.7929
Schistosoma mansoni acyl carrier protein 0.0153 0.0407 0.2495
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.038 0.1217 1
Chlamydia trachomatis malonyl CoA-ACP transacylase 0.0096 0.0203 0.0732
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1582 0.5503 0.6945
Plasmodium vivax hypothetical protein, conserved 0.0217 0.0636 0.513
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0094 0.0197 0.1457
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0264 0.0805 0.0911
Mycobacterium tuberculosis Meromycolate extension acyl carrier protein AcpM 0.0153 0.0407 0.0275
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0094 0.0197 0.1173
Mycobacterium ulcerans fatty-acid-CoA ligase FadD9 0.0153 0.0407 0.0275
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.1087 0.3739 0.4635
Onchocerca volvulus 0.1414 0.4904 0.5011
Mycobacterium ulcerans hypothetical protein 0.0153 0.0407 0.0275
Loa Loa (eye worm) hypothetical protein 0.0232 0.069 0.0781
Echinococcus granulosus Malonyl coenzyme A acyl carrier protein transacylase 0.0096 0.0203 0.1209
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0612 0.2044 0.2418
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.0153 0.0407 0.0387
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0153 0.0407 0.0275
Chlamydia trachomatis acyl carrier protein 0.0153 0.0407 0.2601
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1582 0.5503 0.6945
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.038 0.1217 1
Echinococcus multilocularis Malonyl coenzyme A acyl carrier protein transacylase 0.0096 0.0203 0.0705
Schistosoma mansoni sodium/chloride dependent transporter 0.0109 0.0253 0.1457
Onchocerca volvulus 0.0109 0.0253 0.0059
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.0153 0.0407 0.1498
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1582 0.5503 0.6945
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0094 0.0197 0.0177
Toxoplasma gondii acyl transferase domain-containing protein 0.0096 0.0203 0.0242
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0094 0.0197 0.1265
Echinococcus granulosus acyl carrier protein mitochondrial 0.0153 0.0407 0.2568
Schistosoma mansoni [ACP] S-malonyltransferase 0.0096 0.0203 0.1123
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0105 0.0236 0.1527
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0094 0.0197 0.1457
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0094 0.0197 0.1457
Brugia malayi AMP-binding enzyme family protein 0.1414 0.4904 0.4893
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0094 0.0197 0.0684
Trichomonas vaginalis sulfite reductase, putative 0.0118 0.0284 0.1852
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0047 0.003 0.0034
Toxoplasma gondii quinone oxidoreductase, putative 0.0094 0.0197 0.0232
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0094 0.0197 0.453
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0118 0.0284 0.0113
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0232 0.069 0.0645
Mycobacterium tuberculosis Polyketide synthase Pks13 0.2237 0.7837 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.069 0.0781
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0495 0.1627 0.1871
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0153 0.0407 0.0387
Mycobacterium ulcerans non-ribosomal peptide synthetase 0.0153 0.0407 0.0275
Loa Loa (eye worm) hypothetical protein 0.0109 0.0253 0.0286
Leishmania major hypothetical protein, conserved 0.0096 0.0203 0.1224
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0153 0.0407 0.0275
Leishmania major zinc-binding dehydrogenase-like protein 0.0094 0.0197 0.1187

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.37 uM Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting ChEMBL. 22175766
IC50 (binding) = 1.93 uM Inhibition of rat recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting ChEMBL. 22175766
IC50 (binding) = 2.34 uM Inhibition of rat recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting ChEMBL. 22175766
IC50 (binding) = 4.16 uM Inhibition of rat recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting ChEMBL. 22175766
IC50 (binding) = 4.4 uM Displacement of [3H]nisoxetine from human recombinant norepinephrine transporter expressed in CHO cells after 120 mins ChEMBL. 22175766
IC50 (binding) = 13 uM Inhibition of human Erg expressed in HEK293 cells by patch clamp assay ChEMBL. 22175766
IC50 (binding) = 83 uM Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting ChEMBL. 22175766
IC50 (binding) = 195 uM Inhibition of human recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting ChEMBL. 22175766
Inhibition (binding) = 52 % Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK 293 cells at 10 uM after 120 mins ChEMBL. 22175766
Inhibition (binding) = 59 % Displacement of [3H]LSD from human recombinant 5-HT5a receptor expressed in HEK293 cells at 10 uM after 120 mins ChEMBL. 22175766
Inhibition (binding) = 60 % Displacement of [125I]CYP from rat cerebral cortex 5HT1B receptor at 10 uM after 120 mins in the presence of (-)propranolol ChEMBL. 22175766
Inhibition (binding) = 69 % Displacement of [3H]U 69593 from rat recombinant kappa opioid receptor expressed in CHO cells at 10 uM after 60 mins ChEMBL. 22175766
Inhibition (binding) = 80 % Displacement of [3H]pirenzepine from human recombinant muscarinic M1 receptor expressed in CHO cells at 10 uM after 60 mins ChEMBL. 22175766
Inhibition (binding) = 80 % Displacement of [3H]AF-DX 384 from human recombinant muscarinic M2 receptor expressed in CHO cells at 10 uM after 60 mins ChEMBL. 22175766
Inhibition (binding) = 85 % Displacement of [3H]4-DAMP from human recombinant muscarinic M3 receptor expressed in CHO cells at 10 uM after 60 mins ChEMBL. 22175766
Inhibition (binding) = 86 % Displacement of [3H]nisoxetine from human recombinant norepinephrine transporter expressed in CHO cells at 10 uM after 120 mins ChEMBL. 22175766
Inhibition (binding) = 90 % Displacement of [3H]4-DAMP from human recombinant muscarinic M5 receptor expressed in CHO cells at 10 uM after 60 mins ChEMBL. 22175766
Inhibition (binding) = 95 % Displacement of [3H]4-DAMP from human recombinant muscarinic M4 receptor expressed in CHO cells at 10 uM after 60 mins ChEMBL. 22175766

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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