Detailed information for compound 171810

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.074 | Formula: C34H30ClN3O2
  • H donors: 1 H acceptors: 2 LogP: 6.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cc(ccc1C(=O)N1C[C@@H]2C3CCC(N2Cc2c1cccc2)C3)NC(=O)c1ccccc1c1ccccc1
  • InChi: 1S/C34H30ClN3O2/c35-30-19-25(36-33(39)28-12-6-5-11-27(28)22-8-2-1-3-9-22)15-17-29(30)34(40)38-21-32-23-14-16-26(18-23)37(32)20-24-10-4-7-13-31(24)38/h1-13,15,17,19,23,26,32H,14,16,18,20-21H2,(H,36,39)/t23?,26?,32-/m1/s1
  • InChiKey: XCEVNDYZCVEEJT-YASXMZIQSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arginine vasopressin receptor 2 Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 1A Starlite/ChEMBL References

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
Loa Loa (eye worm) hypothetical protein 0.0079 0.0145 0.0145
Schistosoma mansoni hypothetical protein 0.0079 0.0145 0.0145
Entamoeba histolytica hypothetical protein 0.2474 0.6506 0.6426
Brugia malayi beta-lactamase family protein 0.0037 0.0033 0.0033
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0041 0.0043 0.024
Echinococcus granulosus GPCR family 2 0.0079 0.0145 0.0145
Loa Loa (eye worm) transcription factor SMAD2 0.0359 0.0889 0.0889
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0195 0.0452 0.0452
Schistosoma mansoni hypothetical protein 0.0167 0.0379 0.0379
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0161 0.0128
Echinococcus granulosus lysine specific demethylase 5A 0.006 0.0096 0.0096
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.379 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0041 0.0043 0.0043
Brugia malayi beta-lactamase 0.0037 0.0033 0.0033
Entamoeba histolytica hypothetical protein 0.379 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.0043 0.0043
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.379 1 1
Loa Loa (eye worm) hypothetical protein 0.025 0.06 0.06
Loa Loa (eye worm) hypothetical protein 0.0041 0.0043 0.0043
Echinococcus granulosus Niemann Pick C1 protein 0.0198 0.0462 0.0462
Brugia malayi ecdysteroid receptor 0.0041 0.0043 0.0043
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0049 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.0041 0.0043 0.0043
Echinococcus multilocularis neuropeptide receptor A26 0.0444 0.1114 0.1114
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0041 0.0043 0.0043
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0041 0.0043 0.0043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0041 0.0043 0.0043
Echinococcus granulosus expressed conserved protein 0.0186 0.043 0.043
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0049 0.0065 0.0031
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0041 0.0043 0.0043
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.1316 0.3429 0.328
Schistosoma mansoni transcription factor LCR-F1 0.0108 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0041 0.0043 0.0043
Schistosoma mansoni thyroid hormone receptor 0.0041 0.0043 0.0043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0041 0.0043 0.0043
Brugia malayi steroid hormone receptor 0.0041 0.0043 0.0043
Onchocerca volvulus 0.0195 0.0452 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0041 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0041 0.0043 0.0043
Schistosoma mansoni jumonji domain containing protein 0.006 0.0096 0.0096
Echinococcus multilocularis lysine specific demethylase 5A 0.006 0.0096 0.0096
Wolbachia endosymbiont of Brugia malayi dUTPase 0.379 1 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0039 0.004 0.0006
Loa Loa (eye worm) hypothetical protein 0.0037 0.0033 0.0033
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.1316 0.3429 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0085 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0171 0.039 0.039
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.1316 0.3429 1
Loa Loa (eye worm) intermediate filament protein 0.0083 0.0156 0.0156
Echinococcus granulosus dUTP pyrophosphatase 0.379 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0041 0.0043 0.0043
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0041 0.0043 0.0043
Echinococcus granulosus lamin 0.0083 0.0156 0.0156
Schistosoma mansoni lamin 0.0083 0.0156 0.0156
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.0065 0.0065
Echinococcus multilocularis GPCR, family 2 0.0079 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0085 0.0161 0.0161
Schistosoma mansoni hypothetical protein 0.0082 0.0153 0.0153
Echinococcus multilocularis dUTP pyrophosphatase 0.379 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0041 0.0043 0.0043
Brugia malayi cytoplasmic intermediate filament protein 0.0045 0.0053 0.0053
Brugia malayi Steroid receptor seven-up type 2 0.0041 0.0043 0.0043
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0041 0.0043 0.0043
Brugia malayi CHE-14 protein 0.0085 0.0161 0.0161
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0041 0.0043 0.0043
Echinococcus multilocularis ecdysone induced protein 78C 0.0041 0.0043 0.0043
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0083 0.0156 0.0156
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0041 0.0043 0.0043
Brugia malayi MH2 domain containing protein 0.0359 0.0889 0.0889
Schistosoma mansoni retinoic acid receptor RXR 0.0041 0.0043 0.0043
Brugia malayi hypothetical protein 0.0108 0.0223 0.0223
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.0065 1
Brugia malayi hypothetical protein 0.0955 0.247 0.247
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.379 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.0563 0.156
Loa Loa (eye worm) hypothetical protein 0.0121 0.0256 0.0256
Loa Loa (eye worm) hypothetical protein 0.0041 0.0043 0.0043
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.2473 0.6503 0.6503
Echinococcus granulosus FTZ F1 alpha 0.0041 0.0043 0.0043
Onchocerca volvulus 0.0039 0.004 0.0152
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0033 0.0033
Echinococcus granulosus survival motor neuron protein 1 0.0955 0.247 0.247
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0065 0.0065
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0041 0.0043 0.0043
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.379 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0033 0.0033
Loa Loa (eye worm) isocitrate dehydrogenase 0.0049 0.0065 0.0065
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0065 0.0065
Onchocerca volvulus 0.0083 0.0156 0.2933
Echinococcus multilocularis protein dispatched 1 0.0097 0.0193 0.0193
Echinococcus granulosus sterol regulatory element binding protein 0.0085 0.0161 0.0161
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.379 1 1
Echinococcus multilocularis geminin 0.0167 0.0379 0.0379
Echinococcus granulosus geminin 0.0167 0.0379 0.0379
Schistosoma mansoni survival motor neuron protein 0.0195 0.0452 0.0452
Loa Loa (eye worm) hypothetical protein 0.0039 0.004 0.004
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.379 1 1
Brugia malayi isocitrate dehydrogenase 0.0049 0.0065 0.0065
Onchocerca volvulus 0.0083 0.0156 0.2933
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.379 1 1
Brugia malayi Latrophilin receptor protein 2 0.0079 0.0145 0.0145
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0041 0.0043 0.0043
Echinococcus multilocularis protein patched 0.0085 0.0161 0.0161
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0039 0.004 0.004
Schistosoma mansoni lamin 0.0083 0.0156 0.0156
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0049 0.0065 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.379 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0.0096 0.0096
Echinococcus multilocularis FTZ F1 alpha 0.0041 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0039 0.0038 0.0038
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0041 0.0043 0.0043
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.0043 0.0043
Schistosoma mansoni hypothetical protein 0.0167 0.0379 0.0379
Schistosoma mansoni hypothetical protein 0.0082 0.0153 0.0153
Echinococcus granulosus Niemann Pick C1 protein 0.0284 0.0688 0.0688
Loa Loa (eye worm) hypothetical protein 0.0041 0.0043 0.0043
Echinococcus multilocularis Niemann Pick C1 protein 0.0198 0.0462 0.0462
Echinococcus granulosus zinc finger transcription factor gli2 0.0318 0.0779 0.0779
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0041 0.0043 0.0043
Echinococcus multilocularis isocitrate dehydrogenase 0.0049 0.0065 0.0065
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.1316 0.3429 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0039 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0037 0.0033 0.0033
Schistosoma mansoni hypothetical protein 0.0082 0.0153 0.0153
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0041 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0955 0.247 0.247
Brugia malayi Zinc finger, C2H2 type family protein 0.0318 0.0779 0.0779
Schistosoma mansoni inositol transporter 0.0039 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0104 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0041 0.0043 0.0043
Brugia malayi hypothetical protein 0.0121 0.0256 0.0256
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0041 0.0043 0.0043
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0049 0.0065 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0083 0.0156 0.0156
Entamoeba histolytica hypothetical protein 0.1316 0.3429 0.328
Loa Loa (eye worm) pigment dispersing factor receptor c 0.025 0.06 0.06
Loa Loa (eye worm) hypothetical protein 0.0198 0.0462 0.0462
Entamoeba histolytica hypothetical protein 0.2474 0.6506 0.6426
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0045 0.0053 0.0053
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0041 0.0043 0.0043
Echinococcus multilocularis lamin 0.0083 0.0156 0.0156
Entamoeba histolytica hypothetical protein 0.379 1 1
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.1316 0.3429 0.328
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0041 0.0043 0.0043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0041 0.0043 0.0043
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0065 0.0065
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0033 0.0033
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0033 0.0033
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0041 0.0043 0.0043
Echinococcus multilocularis thyroid hormone receptor alpha 0.0041 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0357 0.0884 0.0884
Onchocerca volvulus Huntingtin homolog 0.0121 0.0256 0.5322
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0041 0.0043 0.0043
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0041 0.0043 0.0043
Schistosoma mansoni thyroid hormone receptor 0.0041 0.0043 0.0043
Schistosoma mansoni intermediate filament proteins 0.0083 0.0156 0.0156
Brugia malayi jmjC domain containing protein 0.006 0.0096 0.0096
Loa Loa (eye worm) beta-lactamase 0.0037 0.0033 0.0033
Echinococcus multilocularis solute carrier family 5 0.0039 0.004 0.004
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.0065 0.0065
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1316 0.3429 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0079 0.0145 0.0145
Schistosoma mansoni hypothetical protein 0.0195 0.0452 0.0452
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.379 1 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.0145 0.0145
Brugia malayi photoreceptor-specific nuclear receptor 0.0041 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0082 0.0152 0.0152
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0201 0.047 0.047
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0198 0.0462 0.0245
Schistosoma mansoni nuclear hormone receptor 0.0041 0.0043 0.0043
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0065 0.0065
Schistosoma mansoni inositol transporter 0.0039 0.004 0.004
Brugia malayi Nuclear hormone receptor-like 1 0.0041 0.0043 0.0043
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0041 0.0043 0.0043
Schistosoma mansoni hypothetical protein 0.0079 0.0145 0.0145
Brugia malayi GH02984p 0.0357 0.0884 0.0884
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0049 0.0065 0.0065
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0079 0.0145 0.0145
Onchocerca volvulus Huntingtin homolog 0.0121 0.0256 0.5322
Schistosoma mansoni high-affinity choline transporter 0.0357 0.0884 0.0884
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0041 0.0043 0.0043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0041 0.0043 0.0043
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.379 1 1
Brugia malayi Sodium:solute symporter family protein 0.0039 0.004 0.004
Schistosoma mansoni sodium/solute symporter 0.0039 0.004 0.004
Echinococcus granulosus neuropeptide receptor A26 0.0444 0.1114 0.1114
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0033 0.0033
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0079 0.0145 0.0145
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0033 0.0033
Brugia malayi Calcitonin receptor-like protein seb-1 0.025 0.06 0.06
Echinococcus multilocularis zinc finger transcription factor gli2 0.0318 0.0779 0.0779
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0085 0.0161 0.0161
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0079 0.0145 0.0145
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0065 0.0065
Echinococcus multilocularis lamin dm0 0.0083 0.0156 0.0156
Echinococcus granulosus Protein patched homolog 1 0.0085 0.0161 0.0161
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0108 0.0223 0.0223
Brugia malayi nuclear hormone receptor 0.0041 0.0043 0.0043
Brugia malayi nuclear receptor NHR-88 0.0041 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0037 0.0033 0.0033
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0039 0.004 0.004
Schistosoma mansoni patched 1 0.0085 0.0161 0.0161
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.004 0.0042 0.0042
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0041 0.0043 0.0043
Brugia malayi Isocitrate dehydrogenase 0.0049 0.0065 0.0065
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.006 0.0096 0.0096
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0065 0.0065
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0108 0.0223 0.0223
Echinococcus multilocularis survival motor neuron protein 1 0.0955 0.247 0.247
Schistosoma mansoni RAR-like nuclear receptor 0.0041 0.0043 0.0043
Brugia malayi Niemann-Pick C1 protein precursor 0.0198 0.0462 0.0462
Echinococcus multilocularis Niemann Pick C1 protein 0.0284 0.0688 0.0688
Onchocerca volvulus 0.0041 0.0043 0.024
Echinococcus granulosus intermediate filament protein 0.0083 0.0156 0.0156
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0.0096 0.0096
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0041 0.0043 0.0043
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0079 0.0145 0.0145
Echinococcus granulosus lamin dm0 0.0083 0.0156 0.0156
Echinococcus granulosus sodium:glucose cotransporter 0.0039 0.004 0.004
Echinococcus granulosus high affinity choline transporter 1 0.0357 0.0884 0.0884
Echinococcus multilocularis neuropeptide s receptor 0.0444 0.1114 0.1114
Loa Loa (eye worm) hypothetical protein 0.0039 0.0038 0.0038
Echinococcus granulosus sodium:glucose cotransporter 2 0.0039 0.004 0.004
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0065 0.0065
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0041 0.0043 0.0043
Schistosoma mansoni coup transcription factor 0.0041 0.0043 0.0043
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0041 0.0043 0.0043
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.006 0.0096 0.0096
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.0065 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0041 0.0043 0.0043
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0065 0.0065
Toxoplasma gondii isocitrate dehydrogenase 0.0049 0.0065 0.0031
Echinococcus multilocularis musashi 0.0083 0.0156 0.0156
Onchocerca volvulus Protein ultraspiracle homolog 0.0041 0.0043 0.024
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0041 0.0043 0.0043
Schistosoma mansoni hypothetical protein 0.0171 0.039 0.039
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0041 0.0043 0.0043
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.0096 0.0096
Echinococcus multilocularis high affinity choline transporter 1 0.0357 0.0884 0.0884
Loa Loa (eye worm) MH2 domain-containing protein 0.0359 0.0889 0.0889
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.379 1 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.0039 0.004 0.004
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0041 0.0043 0.0043
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.025 0.06 0.06
Brugia malayi Intermediate filament tail domain containing protein 0.0083 0.0156 0.0156
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.379 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0049 0.0065 0.0031
Echinococcus multilocularis expressed conserved protein 0.0186 0.043 0.043
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.0065 0.0065
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.0043 0.0043
Loa Loa (eye worm) zinc finger protein 0.0318 0.0779 0.0779
Schistosoma mansoni steroid hormone receptor ad4bp 0.0041 0.0043 0.0043
Brugia malayi intermediate filament protein 0.0083 0.0156 0.0156
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.0065 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0042 0.0042
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.379 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0171 0.039 0.039
Loa Loa (eye worm) hypothetical protein 0.0037 0.0033 0.0033
Schistosoma mansoni hypothetical protein 0.0108 0.0223 0.0223
Onchocerca volvulus Bile acid receptor homolog 0.0041 0.0043 0.024
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0039 0.004 0.004
Echinococcus granulosus neuropeptide s receptor 0.0444 0.1114 0.1114
Echinococcus granulosus solute carrier family 5 0.0039 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0121 0.0256 0.0256
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0065 0.0065
Schistosoma mansoni hypothetical protein 0.0079 0.0145 0.0145
Brugia malayi jmjC domain containing protein 0.006 0.0096 0.0096
Loa Loa (eye worm) latrophilin receptor protein 2 0.0079 0.0145 0.0145
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0049 0.0065 0.0065
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.0043 0.0043
Schistosoma mansoni hypothetical protein 0.0082 0.0153 0.0153
Loa Loa (eye worm) dUTP diphosphatase 0.379 1 1
Brugia malayi beta-lactamase family protein 0.0037 0.0033 0.0033
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0041 0.0043 0.0043
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0049 0.0065 0.0092
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0041 0.0043 0.0043
Echinococcus granulosus cytoplasmic intermediate filament protein 0.004 0.0042 0.0042

Activities

Activity type Activity value Assay description Source Reference
Clearance (ADMET) = 1.2 mg kg-1 uM-1 hr-1 The clearance rate of the compound was determined in mature male rat at a intravenous dose of 3 mg/kg ChEMBL. 12372506
Cmax (ADMET) = 0.65 uM The maximum plasma levels for the compounds were determined by LC-MS. ChEMBL. 12372506
ED50 (functional) = 217 ug kg-1 Effective dose for reversal of AVP-Induced Hypertension in pentobarbital-anesthetized male LongEvans rats. ChEMBL. 12372506
F (ADMET) = 14 % Oral bioavailability in rat (mature male) (dose 30 mg/kg) ChEMBL. 12372506
IC50 (binding) = 0.004 uM Inhibition of [3H]-Arg-vasopressin binding to recombinant human vasopressin V2 receptor ChEMBL. 12372506
IC50 (binding) = 0.004 uM Inhibition of [3H]-Arg-vasopressin binding to recombinant human vasopressin V2 receptor ChEMBL. 12372506
IC50 (binding) = 0.024 uM Inhibition of [3H]-Arg-vasopressin binding to recombinant human vasopressin V1a receptor ChEMBL. 12372506
IC50 (binding) = 0.024 uM Inhibition of [3H]-Arg-vasopressin binding to recombinant human vasopressin V1a receptor ChEMBL. 12372506
Ki (binding) = 0.009 uM Inhibition of AVP mediated activation of human vasopressin V2 receptor expressed in HEK-293 cells ChEMBL. 12372506
Ki (binding) = 0.009 uM Inhibition of AVP mediated activation of human vasopressin V2 receptor expressed in HEK-293 cells ChEMBL. 12372506
Ki (binding) = 0.13 uM Inhibition of AVP mediated activation of human vasopressin V1a receptor expressed in HEK-293 cells ChEMBL. 12372506
Ki (binding) = 0.13 uM Inhibition of AVP mediated activation of human vasopressin V1a receptor expressed in HEK-293 cells ChEMBL. 12372506
T1/2 (ADMET) = 5 hr Half life of the compound tested in mature male rat at a dose of 30 mg/kg ChEMBL. 12372506
Urine osmolality (functional) = 138 mOsmol kg-1 The Urine osmolality of the compound was determined in 10 male Sprague-Dawley rats after 4 hrs at a dose of 10 mg/kg by oral route ChEMBL. 12372506
Urine osmolality (functional) = 180 mOsmol kg-1 The Urine osmolality of the compound was determined in 10 male Sprague-Dawley rats after 4 hrs at a dose of 3 mg/kg by oral route ChEMBL. 12372506
Urine osmolality (functional) = 299 mOsmol kg-1 The Urine osmolality of the compound was determined in 10 male Sprague-Dawley rats after 4 hrs at a dose of 1 mg/kg by oral route ChEMBL. 12372506
Urine osmolality (functional) = 444 mOsmol kg-1 The Urine osmolality of the compound was determined in 9 male Sprague-Dawley rats after 4 hrs at a dose of 0.3 mg/kg by oral route ChEMBL. 12372506
Urine volume (functional) = 2.5 ml The diuretic effect of the compound was determined in 9 male Sprague-Dawley rats after 4 hrs at a dose of 0.3 mg/kg by oral route ChEMBL. 12372506
Urine volume (functional) = 6 ml The diuretic effect of the compound was determined in 10 male Sprague-Dawley rats after 4 hrs at a dose of 1 mg/kg by oral route ChEMBL. 12372506
Urine volume (functional) = 15.1 ml The diuretic effect of the compound was determined in 10 male Sprague-Dawley rats after 4 hrs at a dose of 3 mg/kg by oral route ChEMBL. 12372506
Urine volume (functional) = 29.9 ml The diuretic effect of the compound was determined in 10 male Sprague-Dawley rats after 4 hrs at a dose of 10 mg/kg by oral route ChEMBL. 12372506

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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