Detailed information for compound 56658

Basic information

Technical information
  • TDR Targets ID: 56658
  • Name: 1-[1-(3-isothiocyanatophenyl)cyclohexyl]piper idine
  • MW: 300.462 | Formula: C18H24N2S
  • H donors: 0 H acceptors: 0 LogP: 5.6 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C=Nc1cccc(c1)C1(CCCCC1)N1CCCCC1
  • InChi: 1S/C18H24N2S/c21-15-19-17-9-7-8-16(14-17)18(10-3-1-4-11-18)20-12-5-2-6-13-20/h7-9,14H,1-6,10-13H2
  • InChiKey: FGSGBQAQSPSRJK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • metaphit
  • 96316-00-6
  • 1-(1-(3-Isothiocyanatophenyl)cyclohexyl)piperidine
  • Piperidine, 1-(1-(3-isothiocyanatophenyl)cyclohexyl)-
  • NCGC00024655-01
  • Tocris-0568
  • nchembio873-comp35
  • Lopac0_000843

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens prolylcarboxypeptidase (angiotensinase C) Starlite/ChEMBL References
Rattus norvegicus Glutamate NMDA receptor Starlite/ChEMBL References
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Lysosomal Pro X carboxypeptidase Get druggable targets OG5_130246 All targets in OG5_130246
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum IPR008758,Peptidase S28,domain-containing Get druggable targets OG5_130246 All targets in OG5_130246
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum IPR008758,Peptidase S28,domain-containing Get druggable targets OG5_130246 All targets in OG5_130246
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) Get druggable targets OG5_130246 All targets in OG5_130246
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K01285 lysosomal Pro-X carboxypeptidase [EC3.4.16.2], putative Get druggable targets OG5_130246 All targets in OG5_130246
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130246 All targets in OG5_130246
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130246 All targets in OG5_130246
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase Get druggable targets OG5_130246 All targets in OG5_130246
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Serine carboxypeptidase S28 family protein Get druggable targets OG5_130246 All targets in OG5_130246
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130246 All targets in OG5_130246
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Trypanosoma cruzi serine carboxypeptidase S28, putative prolylcarboxypeptidase (angiotensinase C) 496 aa 414 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus family S9 non peptidase ue S09 family 0.004 0.0771 0.0703
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0788 0.0721
Brugia malayi hypothetical protein 0.0147 0.3522 0.9494
Echinococcus granulosus para nitrobenzyl esterase 0.004 0.0771 0.0703
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0468 0.1505
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0154 0.3703 0.3657
Schistosoma mansoni hypothetical protein 0.0015 0.0123 0.0051
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0029 0.0468 1
Brugia malayi CHE-14 protein 0.0041 0.0788 0.1857
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0029 0.0468 0.0398
Brugia malayi Carboxylesterase family protein 0.004 0.0771 0.1808
Schistosoma mansoni hypothetical protein 0.004 0.075 0.0682
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0123 0.0051
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0123 0.0051
Echinococcus multilocularis dnaJ subfamily B 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0771 0.2081
Treponema pallidum NADH oxidase 0.0029 0.0468 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0077 0.0004
Loa Loa (eye worm) carboxylesterase 0.0154 0.3703 1
Schistosoma mansoni hypothetical protein 0.0015 0.0123 0.0051
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.0025 0.036 0.0847
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0498 0.1689
Echinococcus granulosus glutamate receptor 2 0.0014 0.0077 0.0004
Toxoplasma gondii NADPH-glutathione reductase 0.0029 0.0468 0.0719
Loa Loa (eye worm) hypothetical protein 0.0154 0.3703 1
Echinococcus granulosus neuroligin 0.004 0.0771 0.0703
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.3261 0.3211
Leishmania major hypothetical protein, conserved 0.003 0.0498 0.1689
Echinococcus granulosus BC026374 protein S09 family 0.004 0.0771 0.0703
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0077 0.0004
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0498 0.0216
Schistosoma mansoni hypothetical protein 0.004 0.075 0.0682
Plasmodium falciparum glutathione reductase 0.0083 0.1865 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.1783 0.9502
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0112 0.2625 0.257
Onchocerca volvulus 0.004 0.0771 0.1299
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.3261 0.3211
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0025 0.036 0.0289
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0788 0.2129
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.022 0.0595
Loa Loa (eye worm) RNA binding protein 0.0062 0.1318 0.3559
Loa Loa (eye worm) hypothetical protein 0.004 0.0771 0.2081
Brugia malayi TAR-binding protein 0.0062 0.1318 0.3337
Toxoplasma gondii thioredoxin reductase 0.0083 0.1865 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1318 0.3559
Echinococcus multilocularis acetylcholinesterase 0.0154 0.3703 0.3657
Loa Loa (eye worm) carboxylesterase 0.004 0.0771 0.2081
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.004 0.0771 0.9588
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0468 0.1505
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0551 0.0482
Echinococcus granulosus cpg binding protein 0.003 0.049 0.042
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0498 0.1689
Loa Loa (eye worm) hypothetical protein 0.0049 0.0979 0.2644
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1783 0.9502
Schistosoma mansoni cpg binding protein 0.003 0.049 0.042
Brugia malayi hypothetical protein 0.003 0.0498 0.1047
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0498 0.1689
Loa Loa (eye worm) hypothetical protein 0.004 0.0771 0.2081
Echinococcus multilocularis tumor protein p63 0.0329 0.8214 0.82
Echinococcus multilocularis acetylcholinesterase 0.0154 0.3703 0.3657
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0631 0.0562
Loa Loa (eye worm) hypothetical protein 0.0025 0.036 0.0971
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0631 0.0562
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1318 0.3337
Trypanosoma cruzi trypanothione reductase, putative 0.0029 0.0468 0.1505
Echinococcus granulosus acetylcholinesterase 0.0154 0.3703 0.3657
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0189 0.4603 0.8873
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0189 0.4603 0.8873
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0468 0.1505
Mycobacterium tuberculosis Probable oxidoreductase 0.021 0.5147 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1783 0.9502
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0025 0.036 0.0847
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0029 0.0468 0.0615
Loa Loa (eye worm) hypothetical protein 0.004 0.0771 0.2081
Trypanosoma brucei trypanothione reductase 0.0083 0.1865 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0029 0.0468 0.1505
Loa Loa (eye worm) hypothetical protein 0.0048 0.0969 0.2617
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0979 0.2391
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.004 0.0771 0.0703
Schistosoma mansoni hypothetical protein 0.004 0.075 0.0682
Schistosoma mansoni hypothetical protein 0.0033 0.0583 0.0514
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0498 0.0216
Loa Loa (eye worm) carboxylesterase 0.004 0.0771 0.2081
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1318 0.1254
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0583 0.1284
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0077 0.0004
Echinococcus multilocularis thioredoxin glutathione reductase 0.0083 0.1877 0.1818
Schistosoma mansoni cpg binding protein 0.003 0.049 0.042
Loa Loa (eye worm) hypothetical protein 0.0015 0.0123 0.0333
Schistosoma mansoni neuroligin 3 (S09 family) 0.004 0.0771 0.0703
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0112 0.2625 0.257
Onchocerca volvulus 0.0048 0.0969 0.1928
Loa Loa (eye worm) hypothetical protein 0.0112 0.2625 0.7087
Brugia malayi Serine protease Z688.6 precursor 0.0025 0.036 0.066
Schistosoma mansoni gliotactin 0.004 0.0771 0.0703
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0788 1
Brugia malayi RNA binding protein 0.0062 0.1318 0.3337
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0029 0.0468 0.0306
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0014 0.0077 0.0004
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0077 0.0004
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1318 0.1254
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0969 0.0903
Loa Loa (eye worm) hypothetical protein 0.0096 0.22 0.594
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.1783 0.4814
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0468 0.1505
Echinococcus granulosus tumor protein p63 0.0329 0.8214 0.82
Brugia malayi Cytochrome P450 family protein 0.0019 0.022 0.0271
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.1094 0.4877
Loa Loa (eye worm) hypothetical protein 0.004 0.0771 0.2081
Loa Loa (eye worm) hypothetical protein 0.0147 0.3522 0.9511
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0083 0.1865 0.32
Schistosoma mansoni glutamate receptor NMDA 0.0014 0.0077 0.0004
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0551 0.0482
Echinococcus multilocularis carboxylesterase 5A 0.0154 0.3703 0.3657
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0448 0.1211
Loa Loa (eye worm) thioredoxin reductase 0.0083 0.1865 0.5035
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0014 0.0077 0.0004
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.22 0.2143
Trichomonas vaginalis spcc417.12 protein, putative 0.004 0.0771 0.9588
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0029 0.0468 0.1505
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1318 0.1254
Echinococcus multilocularis GPCR, family 2 0.0015 0.0123 0.0051
Schistosoma mansoni hypothetical protein 0.0035 0.0631 0.0562
Plasmodium vivax thioredoxin reductase, putative 0.0083 0.1865 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0468 0.1505
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0029 0.0468 0.0963
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.1783 0.1723
Mycobacterium tuberculosis Probable dehydrogenase 0.0189 0.4603 0.8873
Brugia malayi glutathione reductase 0.0083 0.1865 0.4864
Loa Loa (eye worm) acetylcholinesterase 1 0.0154 0.3703 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.021 0.5147 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0029 0.0468 1
Echinococcus multilocularis expressed conserved protein 0.009 0.205 0.1991
Echinococcus multilocularis para nitrobenzyl esterase 0.004 0.0771 0.0703
Loa Loa (eye worm) hypothetical protein 0.0033 0.0583 0.1574
Loa Loa (eye worm) hypothetical protein 0.004 0.0771 0.2081
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0123 0.0333
Mycobacterium tuberculosis Carboxylesterase LipT 0.0175 0.4247 0.8135
Echinococcus granulosus transcription factor Dp 1 0.0046 0.0917 0.085
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0468 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0771 0.0703
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0551 0.0482
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0029 0.0468 0.0398
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0979 0.2391
Brugia malayi Serine protease Z688.6 precursor 0.0025 0.036 0.066
Entamoeba histolytica hypothetical protein 0.0035 0.0631 0.1473
Loa Loa (eye worm) hypothetical protein 0.0112 0.2625 0.7087
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0498 0.0216
Echinococcus granulosus expressed conserved protein 0.009 0.205 0.1991
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0021 0.0271 0.0413
Onchocerca volvulus 0.004 0.0771 0.1299
Echinococcus multilocularis BC026374 protein (S09 family) 0.004 0.0771 0.0703
Onchocerca volvulus 0.004 0.0771 0.1299
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0021 0.0271 0.0413
Loa Loa (eye worm) hypothetical protein 0.0112 0.2625 0.7087
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.1783 0.1723
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.1257 0.1193
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.0917 0.085
Brugia malayi hypothetical protein 0.0019 0.0225 0.0284
Brugia malayi Cytochrome P450 family protein 0.0019 0.022 0.0271
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0029 0.0468 0.0615
Echinococcus multilocularis neuroligin 0.004 0.0771 0.0703
Brugia malayi Carboxylesterase family protein 0.004 0.0771 0.1808
Schistosoma mansoni BC026374 protein (S09 family) 0.004 0.0771 0.0703
Echinococcus granulosus GPCR family 2 0.0015 0.0123 0.0051
Brugia malayi Carboxylesterase family protein 0.004 0.0771 0.1808
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0468 0.1505
Plasmodium falciparum thioredoxin reductase 0.0083 0.1865 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.021 0.5147 1
Echinococcus granulosus carboxylesterase 5A 0.0154 0.3703 0.3657
Brugia malayi hypothetical protein 0.0035 0.0631 0.1417
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.2238 0.2181
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0468 0.1505
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0189 0.4603 0.8873
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0029 0.0468 0.1505
Schistosoma mansoni cpg binding protein 0.0028 0.0448 0.0378
Plasmodium vivax glutathione reductase, putative 0.0083 0.1865 1
Onchocerca volvulus 0.004 0.0771 0.1299
Loa Loa (eye worm) hypothetical protein 0.004 0.0771 0.2081
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0112 0.2625 0.257
Mycobacterium ulcerans carboxylesterase, LipT 0.0175 0.4247 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0498 0.1345
Echinococcus multilocularis protein patched 0.0041 0.0788 0.0721
Echinococcus granulosus thioredoxin glutathione reductase 0.0083 0.1877 0.1818
Entamoeba histolytica hypothetical protein 0.0035 0.0631 0.1473
Schistosoma mansoni hypothetical protein 0.0015 0.0123 0.0051
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.1783 0.7735
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0468 0.1505
Echinococcus granulosus acetylcholinesterase 0.0154 0.3703 0.3657
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.022 0.0595
Schistosoma mansoni patched 1 0.0041 0.0788 0.0721
Brugia malayi hypothetical protein 0.004 0.0771 0.1808
Schistosoma mansoni hypothetical protein 0.0015 0.0123 0.0051
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1318 0.1254
Onchocerca volvulus 0.0028 0.0448 0.0281
Loa Loa (eye worm) glutathione reductase 0.0083 0.1865 0.5035
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0077 0.0004
Echinococcus multilocularis cpg binding protein 0.003 0.049 0.042
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0029 0.0468 0.0615
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0468 0.1505
Onchocerca volvulus 0.0147 0.3522 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.004 0.0771 0.0933
Trichomonas vaginalis mercuric reductase, putative 0.0029 0.0468 0.2525
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0788 0.0721
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0771 0.0703
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0788 0.0721
Brugia malayi CXXC zinc finger family protein 0.0028 0.0448 0.0908
Brugia malayi Carboxylesterase family protein 0.004 0.0771 0.1808
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0077 0.0004
Echinococcus granulosus tar DNA binding protein 0.0062 0.1318 0.1254
Onchocerca volvulus 0.004 0.0771 0.1299
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1318 0.1254
Brugia malayi Thioredoxin reductase 0.0083 0.1865 0.4864
Leishmania major trypanothione reductase 0.0083 0.1865 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0498 0.092
Echinococcus multilocularis protein dispatched 1 0.0047 0.0938 0.0872
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1318 0.1254
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.1783 0.4636
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0025 0.036 0.0289
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.22 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0123 0.0051
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0023 0.032 0.0247
Mycobacterium tuberculosis Probable reductase 0.0189 0.4603 0.8873
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.22 0.2143
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0979 0.2644
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.021 0.5147 1
Entamoeba histolytica hypothetical protein 0.0035 0.0631 0.1473
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0631 0.0562
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0468 0.1505
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0468 0.5
Schistosoma mansoni hypothetical protein 0.004 0.075 0.0682
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0468 0.1505
Loa Loa (eye worm) CYP4Cod1 0.0019 0.022 0.0595
Brugia malayi Carboxylesterase family protein 0.0154 0.3703 1
Entamoeba histolytica hypothetical protein 0.0035 0.0631 0.1473
Echinococcus multilocularis glutamate receptor 2 0.0014 0.0077 0.0004
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0025 0.036 0.0289
Trichomonas vaginalis glutathione reductase, putative 0.0029 0.0468 0.2525
Brugia malayi Carboxylesterase family protein 0.0154 0.3703 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.004 0.0771 0.0933
Loa Loa (eye worm) hypothetical protein 0.0041 0.0788 0.2129
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0189 0.4603 0.8873
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0029 0.0468 0.0398
Schistosoma mansoni acetylcholinesterase 0.004 0.0771 0.0703
Brugia malayi Serine carboxypeptidase S28 family protein 0.0112 0.2625 0.6987
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1783 0.9502
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0025 0.036 0.0847
Trypanosoma cruzi trypanothione reductase, putative 0.0083 0.1865 1
Schistosoma mansoni hypothetical protein 0.0398 1 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0029 0.0468 0.1505
Loa Loa (eye worm) hypothetical protein 0.005 0.1027 0.2773
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.22 0.58
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.1783 0.1723
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0029 0.0468 0.0719
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0468 0.1505
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0771 0.0703
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0123 0.0051
Loa Loa (eye worm) hypothetical protein 0.0154 0.3703 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1318 0.3559

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 10 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 31.6227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Activity (binding) = 50.5 % Tested for the % inactivation of [3H]-dizocilpine binding to NMDA receptor at 10 microM ChEMBL. 8355251
Activity (binding) = 50.5 % Tested for the % inactivation of [3H]-dizocilpine binding to NMDA receptor at 10 microM ChEMBL. 8355251
Ki (binding) = 16 nM Compound was tested for its binding affinity towards PCP receptor using [3H]-(+)-NANM in the presence of 5 microM haloperidol from rat brain ChEMBL. 9572880
Ki (binding) = 16 nM Compound was tested for its binding affinity towards PCP receptor using [3H]-(+)-NANM in the presence of 5 microM haloperidol from rat brain ChEMBL. 9572880
Ki (binding) = 535 nM Tested for the inhibition of [3H]-dizocilpine binding to N-methyl-D-aspartate (NMDA) receptor-coupled phencyclidine binding site ChEMBL. 8355251
Ki (binding) = 535 nM Tested for the inhibition of [3H]-dizocilpine binding to N-methyl-D-aspartate (NMDA) receptor-coupled phencyclidine binding site ChEMBL. 8355251
Potency (binding) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] ChEMBL. No reference

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

2 literature references were collected for this gene.

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