Detailed information for compound 43644

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 740.897 | Formula: C36H40N10O4S2
  • H donors: 6 H acceptors: 5 LogP: 2.77 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(NCCSCc1csc(n1)N=C(N)N)CCCNC(=O)CN1C(=O)C(NC(=O)Nc2cccc(c2)C)N=C(c2c1cccc2)c1ccccc1
  • InChi: 1S/C36H40N10O4S2/c1-23-9-7-12-25(19-23)41-35(50)44-32-33(49)46(28-14-6-5-13-27(28)31(43-32)24-10-3-2-4-11-24)20-30(48)39-16-8-15-29(47)40-17-18-51-21-26-22-52-36(42-26)45-34(37)38/h2-7,9-14,19,22,32H,8,15-18,20-21H2,1H3,(H,39,48)(H,40,47)(H2,41,44,50)(H4,37,38,42,45)
  • InChiKey: UEJRCQPXIWAFRB-UHFFFAOYSA-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 cholecystokinin B receptor Starlite/ChEMBL No references
Mus musculus cholecystokinin B receptor Starlite/ChEMBL No references
Rattus norvegicus Histamine H2 receptor Starlite/ChEMBL No references
Mus musculus cholecystokinin A receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Cyclin-dependent kinase 20 homolog Histamine H2 receptor   358 aa 343 aa 21.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Histamine H2 receptor   358 aa 324 aa 27.8 %
Echinococcus granulosus allatostatin A receptor Histamine H2 receptor   358 aa 389 aa 22.4 %
Schistosoma mansoni peptide (allatostatin)-like receptor Histamine H2 receptor   358 aa 330 aa 23.6 %
Schistosoma mansoni biogenic amine (5HT) receptor Histamine H2 receptor   358 aa 390 aa 30.5 %
Echinococcus multilocularis neuropeptide receptor Histamine H2 receptor   358 aa 297 aa 22.6 %
Schistosoma japonicum Rhodopsin, putative Histamine H2 receptor   358 aa 344 aa 22.1 %
Echinococcus multilocularis allatostatin A receptor Histamine H2 receptor   358 aa 367 aa 22.3 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Histamine H2 receptor   358 aa 307 aa 25.7 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Histamine H2 receptor   358 aa 302 aa 20.2 %
Onchocerca volvulus Histamine H2 receptor   358 aa 302 aa 21.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Histamine H2 receptor   358 aa 327 aa 23.5 %
Onchocerca volvulus Histamine H2 receptor   358 aa 306 aa 21.6 %
Schistosoma mansoni opsin-like receptor Histamine H2 receptor   358 aa 287 aa 22.3 %
Brugia malayi GnHR receptor homolog Histamine H2 receptor   358 aa 291 aa 20.3 %
Loa Loa (eye worm) hypothetical protein Histamine H2 receptor   358 aa 334 aa 24.6 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Histamine H2 receptor   358 aa 287 aa 23.0 %
Schistosoma mansoni adenoreceptor Histamine H2 receptor   358 aa 320 aa 27.8 %
Loa Loa (eye worm) neuropeptide F receptor Histamine H2 receptor   358 aa 290 aa 23.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Histamine H2 receptor   358 aa 333 aa 24.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Histamine H2 receptor   358 aa 368 aa 32.1 %
Brugia malayi ORL1-like opioid receptor Histamine H2 receptor   358 aa 293 aa 24.6 %
Onchocerca volvulus Histamine H2 receptor   358 aa 327 aa 25.1 %
Onchocerca volvulus Histamine H2 receptor   358 aa 341 aa 32.3 %
Onchocerca volvulus Histamine H2 receptor   358 aa 372 aa 23.4 %
Echinococcus granulosus neuropeptide receptor Histamine H2 receptor   358 aa 291 aa 22.3 %
Onchocerca volvulus Histamine H2 receptor   358 aa 301 aa 21.9 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Histamine H2 receptor   358 aa 308 aa 25.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Histamine H2 receptor   358 aa 343 aa 24.5 %
Schistosoma mansoni neuropeptide F-like receptor Histamine H2 receptor   358 aa 293 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0494 0.1165
Loa Loa (eye worm) hypoxia-induced factor 1 0.0145 0.1544 0.4109
Brugia malayi nuclear receptor NHR-88 0.0023 0.0069 0.0017
Loa Loa (eye worm) E1-E2 ATPase 0.0047 0.0348 0.0925
Schistosoma mansoni hypothetical protein 0.0035 0.0205 0.0383
Loa Loa (eye worm) nuclear receptor NHR-67 0.0023 0.0069 0.0184
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0059 0.0492 0.1431
Echinococcus granulosus jun protein 0.0081 0.0766 0.2039
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0059 0.0492 0.7082
Brugia malayi nuclear hormone receptor family member nhr-6 0.0023 0.0069 0.0017
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0059 0.0492 0.7082
Trypanosoma cruzi major cysteine proteinase, putative 0.0048 0.0371 0.3429
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.005 0.0387 0.1031
Plasmodium vivax P-type ATPase4, putative 0.0073 0.0669 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0073 0.0669 0.6762
Echinococcus granulosus nuclear receptor nhr 48 0.0023 0.0069 0.0184
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0059 0.0492 0.116
Brugia malayi nuclear receptor NHR-88 0.005 0.0387 0.1079
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0202 0.2226 0.5926
Trypanosoma cruzi plasma-membrane proton-efflux P-type ATPase, putative 0.0032 0.0171 0.1196
Trichomonas vaginalis cation-transporting ATPase, putative 0.0073 0.0669 1
Echinococcus granulosus cation transporting ATPase 13A3 0.0023 0.0064 0.0171
Trypanosoma cruzi cruzipain precursor, putative 0.0062 0.053 0.5212
Brugia malayi Nuclear hormone receptor family member nhr-1 0.005 0.0387 0.1079
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0202 0.2226 0.5926
Echinococcus multilocularis cation transporting ATPase 13A3 0.0023 0.0064 0.0171
Schistosoma mansoni ATPase 0.0073 0.0669 0.1638
Loa Loa (eye worm) hypothetical protein 0.0026 0.0103 0.0275
Brugia malayi Nuclear hormone receptor family member nhr-49 0.005 0.0387 0.1079
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0329 0.3757 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.005 0.0387 0.1079
Loa Loa (eye worm) hypothetical protein 0.0132 0.1378 0.3668
Loa Loa (eye worm) hypothetical protein 0.0178 0.194 0.5165
Echinococcus multilocularis cation transporting ATPase 13A1 0.0023 0.0064 0.0171
Trypanosoma brucei P-type H+-ATPase, putative 0.0047 0.0348 0.3169
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0073 0.0669 1
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0073 0.0669 0.0609
Leishmania major P-type H -ATPase, putative 0.0047 0.0348 0.4686
Brugia malayi E1-E2 ATPase family protein 0.0047 0.0348 0.0947
Schistosoma mansoni thyroid hormone receptor 0.0171 0.1858 0.4857
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0069 0.0184
Entamoeba histolytica hypothetical protein 0.0035 0.0205 0.2336
Brugia malayi follicle stimulating hormone receptor 0.0237 0.2645 0.862
Onchocerca volvulus 0.0064 0.0555 0.1318
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0023 0.0069 0.0184
Brugia malayi Nuclear hormone receptor E75 0.0023 0.0069 0.0017
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.005 0.0387 0.1031
Onchocerca volvulus 0.0178 0.194 0.5074
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0073 0.0669 1
Trypanosoma brucei P-type H+-ATPase, putative 0.0047 0.0348 0.3169
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.005 0.0387 0.0875
Onchocerca volvulus Tyrosine kinase homolog 0.017 0.1835 0.4788
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Echinococcus granulosus gamma secretase subunit aph 1 0.0249 0.2797 0.7444
Trypanosoma brucei calcium-transporting ATPase, putative 0.0035 0.0209 0.162
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0494 0.0433
Brugia malayi nuclear hormone receptor family member odr-7 0.0023 0.0069 0.0017
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0329 0.3757 1
Brugia malayi bZIP transcription factor family protein 0.0081 0.0766 0.2344
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.005 0.0387 0.1031
Schistosoma mansoni coup transcription factor 0.005 0.0387 0.0875
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0155 0.1657 0.441
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0059 0.0492 0.252
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0387 0.1079
Treponema pallidum cation-transporting ATPase, P-type 0.0023 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0669 0.1781
Echinococcus granulosus single minded 2 0.0035 0.0206 0.0548
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0494 0.1316
Leishmania major P-type ATPase, putative 0.0059 0.0492 0.7082
Schistosoma mansoni thyroid hormone receptor 0.0171 0.1858 0.4857
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.005 0.0387 0.1031
Echinococcus granulosus Nuclear hormone receptor HR96 0.0023 0.0069 0.0184
Echinococcus granulosus nervana 2 0.0329 0.3757 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.3059 0.8142
Echinococcus granulosus Na:K ATPase alpha subunit 0.0164 0.1764 0.4695
Entamoeba histolytica plasma membrane calcium-transporting ATPase 1, putative 0.0041 0.0283 0.362
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0035 0.0209 0.0556
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0073 0.0669 1
Brugia malayi nuclear hormone receptor 0.005 0.0387 0.1079
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0059 0.0492 0.116
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0073 0.0669 1
Echinococcus granulosus nervana 2 0.0329 0.3757 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.005 0.0387 0.1031
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0069 0.0184
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.005 0.0387 0.1031
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0059 0.0492 0.4789
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0069 0.0014
Echinococcus granulosus cation transporting ATPase 13A1 0.0023 0.0064 0.0171
Loa Loa (eye worm) hypothetical protein 0.0035 0.0209 0.0556
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.005 0.0387 0.1031
Schistosoma mansoni steroid hormone receptor ad4bp 0.005 0.0387 0.0875
Echinococcus granulosus tumor protein p63 0.0326 0.3732 0.9933
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0387 0.1031
Brugia malayi Sodium/potassium-transporting ATPase alpha-3 chain, putative 0.0032 0.0171 0.0357
Schistosoma mansoni amine GPCR 0.0214 0.2377 0.6262
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0073 0.0669 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0071 0.0645 0.1718
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.005 0.0387 0.0875
Schistosoma mansoni nuclear receptor 0.0023 0.0069 0.0014
Echinococcus multilocularis tumor protein p63 0.0326 0.3732 0.9933
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0023 0.0069 0.0014
Mycobacterium ulcerans proteasome PrcA 0.0845 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0387 0.1031
Loa Loa (eye worm) hypothetical protein 0.0048 0.0363 0.0966
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0073 0.0669 0.6762
Echinococcus granulosus ecdysone induced protein 78C 0.005 0.0387 0.1031
Echinococcus multilocularis copper transporting ATPase 1 0.0023 0.0064 0.0171
Brugia malayi steroid hormone receptor 0.005 0.0387 0.1079
Trypanosoma cruzi P-type H+-ATPase, putative 0.0032 0.0171 0.1196
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Leishmania major cathepsin L-like protease 0.0062 0.053 0.7707
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0205 0.0547
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0387 0.1031
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0073 0.0669 0.1781
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0026 0.0103 0.0106
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0059 0.0492 0.116
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0202 0.2226 0.5856
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0073 0.0669 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.0249 0.2797 0.7444
Leishmania major P-type H -ATPase, putative 0.0047 0.0348 0.4686
Loa Loa (eye worm) hypothetical protein 0.005 0.0387 0.1031
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.005 0.0387 0.0862
Schistosoma mansoni single-minded 0.0047 0.0353 0.0783
Brugia malayi photoreceptor-specific nuclear receptor 0.005 0.0387 0.1079
Brugia malayi hypothetical protein 0.0026 0.0103 0.0131
Trypanosoma brucei Aph-1 protein, putative 0.0097 0.0959 1
Brugia malayi hypoxia-induced factor 1 0.0145 0.1544 0.4941
Brugia malayi nuclear receptor NHR-67 0.0023 0.0069 0.0017
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0032 0.0171 0.1769
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.053 0.5212
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.0103 0.0131
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0059 0.0492 0.116
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0363 0.0809
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0073 0.0669 0.6762
Schistosoma mansoni hypothetical protein 0.0066 0.0582 0.1403
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Brugia malayi calcium ATPase 0.0027 0.0107 0.0142
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0237 0.2645 0.7041
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Toxoplasma gondii P-type ATPase4, putative 0.0073 0.0669 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0073 0.0669 1
Loa Loa (eye worm) calcium ATPase 0.0041 0.0283 0.0753
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0155 0.1657 0.5319
Onchocerca volvulus 0.0035 0.0206 0.037
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Brugia malayi orphan nuclear receptor NR2E1 0.0023 0.0069 0.0017
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0035 0.0209 0.0484
Echinococcus granulosus Nuclear hormone receptor HR96 0.0023 0.0069 0.0184
Plasmodium vivax calcium-transporting ATPase, putative 0.0073 0.0669 1
Schistosoma mansoni nuclear hormone receptor 0.005 0.0387 0.0875
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.005 0.0387 0.0875
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0073 0.0669 0.1781
Echinococcus multilocularis nervana 2 0.0202 0.2226 0.5926
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Echinococcus multilocularis nervana 2 0.0202 0.2226 0.5926
Brugia malayi Membrane calcium atpase protein 3 0.0059 0.0492 0.1431
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0329 0.3757 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Echinococcus granulosus thyroid hormone receptor alpha 0.0023 0.0069 0.0184
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0059 0.0492 0.1311
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0494 0.0433
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.1256 0.3342
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0073 0.0669 0.3558
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0056 0.0466 0.4489
Entamoeba histolytica hypothetical protein 0.0035 0.0205 0.2336
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0494 0.0433
Schistosoma mansoni hypothetical protein 0.0051 0.0397 0.0902
Loa Loa (eye worm) hypothetical protein 0.005 0.0387 0.1031
Onchocerca volvulus Protein ultraspiracle homolog 0.005 0.0387 0.0862
Echinococcus multilocularis thyroid hormone receptor alpha 0.0171 0.1858 0.4944
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.053 0.5212
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0387 0.1031
Trypanosoma cruzi Aph-1 protein, putative 0.0097 0.0959 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.005 0.0387 0.1079
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0329 0.3757 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0103 0.0275
Mycobacterium ulcerans cation-transporter ATPase I CtpI 0.005 0.0386 0.0323
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0329 0.3757 1
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.0103 0.0131
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0329 0.3757 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.0249 0.2797 0.74
Echinococcus multilocularis jun protein 0.0081 0.0766 0.2039
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.005 0.0387 0.1031
Leishmania major calcium motive p-type ATPase, putative 0.0059 0.0492 0.7082
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0059 0.0492 0.4789
Brugia malayi hypothetical protein 0.0271 0.3059 1
Schistosoma mansoni retinoic acid receptor RXR 0.005 0.0387 0.0875
Trichomonas vaginalis cation-transporting ATPase, putative 0.0047 0.0348 0.4686
Leishmania major calcium-transporting ATPase, putative 0.0059 0.0492 0.7082
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0494 0.7113
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0206 0.0473
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0073 0.0669 1
Leishmania major calcium-translocating P-type ATPase 0.0073 0.0669 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0073 0.0669 1
Brugia malayi tailless protein 0.0023 0.0069 0.0017
Trichomonas vaginalis cation-transporting ATPase, putative 0.0073 0.0669 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0205 0.0547
Onchocerca volvulus 0.0048 0.0363 0.0796
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0073 0.0669 1
Schistosoma mansoni ATPase 0.0073 0.0669 0.1638
Echinococcus granulosus FTZ F1 alpha 0.005 0.0387 0.1031
Echinococcus multilocularis cation transporting atpase worm 0.0023 0.0064 0.0171
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Brugia malayi nuclear hormone receptor 0.0023 0.0069 0.0017
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0073 0.0669 0.1781
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 0.0387 0.1079
Schistosoma mansoni jun-related protein 0.0066 0.0582 0.1403
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0494 0.7113
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0164 0.1764 0.4603
Onchocerca volvulus 0.0167 0.18 0.4694
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0081 0.0766 0.2039
Entamoeba histolytica hypothetical protein 0.0035 0.0205 0.2336
Leishmania major cathepsin L-like protease 0.0062 0.053 0.7707
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0178 0.194 0.5081
Schistosoma mansoni transmemberane protein 0.0329 0.3757 1
Brugia malayi hypothetical protein 0.0035 0.0205 0.0472
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0041 0.0283 0.362
Brugia malayi conserved hypotetical protein 0.0023 0.0069 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-14 0.005 0.0387 0.1079
Brugia malayi Nuclear hormone receptor-like 1 0.005 0.0387 0.1079
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Brugia malayi Nuclear hormone receptor family member nhr-31 0.005 0.0387 0.1079
Schistosoma mansoni hypothetical protein 0.0122 0.1256 0.3226
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0178 0.194 0.1888
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0081 0.0766 0.2039
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0073 0.0669 1
Entamoeba histolytica hypothetical protein 0.0035 0.0205 0.2336
Echinococcus multilocularis FTZ F1 alpha 0.005 0.0387 0.1031
Echinococcus multilocularis calcium transporting atpase 0.0059 0.0492 0.1311
Brugia malayi calcium ATPase 0.0032 0.0171 0.0357
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0026 0.0103 0.0106
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.005 0.0387 0.1031
Loa Loa (eye worm) hypothetical protein 0.0026 0.0103 0.0275
Loa Loa (eye worm) hypothetical protein 0.005 0.0387 0.1031
Echinococcus granulosus phospholipid transporting ATPase IIB 0.0023 0.0064 0.0171
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0494 0.1316
Trypanosoma brucei calcium-translocating P-type ATPase 0.0059 0.0492 0.4789
Echinococcus multilocularis nervana 2 0.0329 0.3757 1
Brugia malayi hypothetical protein 0.0023 0.0069 0.0017
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0073 0.0669 1
Brugia malayi hypothetical protein 0.0026 0.0103 0.0131
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0387 0.1079
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 0.0387 0.1079
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0183
Echinococcus granulosus calcium transporting atpase 0.0059 0.0492 0.1311
Trypanosoma cruzi P-type H+-ATPase, putative 0.0047 0.0348 0.3169
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0206 0.0548
Brugia malayi gamma-secretase subunit aph-1 0.0249 0.2797 0.9125
Brugia malayi ecdysteroid receptor 0.005 0.0387 0.1079
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Brugia malayi nuclear receptor RXR 0.0023 0.0069 0.0017
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0023 0.0069 0.0184
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0027 0.0107 0.0475
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0032 0.0171 0.1196
Chlamydia trachomatis metal transport ATPase 0.0023 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.1057 0.2812
Echinococcus granulosus nervana 2 0.0202 0.2226 0.5926
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.053 0.5212
Loa Loa (eye worm) hypothetical protein 0.005 0.0387 0.1031
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0329 0.3757 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0073 0.0669 0.1781
Loa Loa (eye worm) sodium potassium adenosine triphosphatase 0.0032 0.0171 0.0455
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0071 0.0645 0.1718
Brugia malayi sulfakinin receptor protein 0.0271 0.3059 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0387 0.1031
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0073 0.0669 0.6762
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0387 0.1079
Loa Loa (eye worm) hypothetical protein 0.0158 0.1691 0.4502
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0845 1 1
Schistosoma mansoni nuclear receptor 0.0023 0.0069 0.0014
Loa Loa (eye worm) DR-78 0.0023 0.0069 0.0184
Loa Loa (eye worm) hypothetical protein 0.0079 0.0739 0.1967
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0023 0.0069 0.0017
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0026 0.0103 0.0275
Brugia malayi ecdysone receptor 0.0023 0.0069 0.0017
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0329 0.3757 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.005 0.0387 0.1079
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Loa Loa (eye worm) steroid hormone receptor 0.005 0.0387 0.1031
Echinococcus multilocularis ecdysone induced protein 78C 0.005 0.0387 0.1031
Echinococcus multilocularis nuclear receptor nhr 48 0.0023 0.0069 0.0184
Loa Loa (eye worm) hypothetical protein 0.0128 0.1336 0.3555
Brugia malayi Na,K-ATPase alpha subunit 0.0178 0.194 0.6266
Loa Loa (eye worm) hypothetical protein 0.0026 0.0103 0.0275
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0041 0.0283 0.0731
Onchocerca volvulus 0.0202 0.2226 0.585
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.005 0.0387 0.1031
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0059 0.0492 0.1311
Echinococcus granulosus cation transporting atpase worm 0.0023 0.0064 0.0171
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0387 0.1079
Echinococcus granulosus nervana 2 0.0202 0.2226 0.5926
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0069 0.0014
Loa Loa (eye worm) hypothetical protein 0.0023 0.0064 0.0171
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.005 0.0387 0.1031
Loa Loa (eye worm) hypothetical protein 0.0026 0.0103 0.0275
Brugia malayi hypothetical protein 0.0064 0.0555 0.1641
Trichomonas vaginalis cation-transporting ATPase, putative 0.0073 0.0669 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0023 0.0069 0.0184
Echinococcus granulosus copper transporting ATPase 1 0.0023 0.0064 0.0171
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0073 0.0669 0.1781
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.005 0.0387 0.0875
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0178 0.194 0.5165
Schistosoma mansoni nuclear receptor nhr-48 0.0023 0.0069 0.0014
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0023 0.0069 0.0184
Toxoplasma gondii E1-E2 ATPase subfamily protein 0.0032 0.0171 0.1769
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0205 0.0383
Brugia malayi Steroid receptor seven-up type 2 0.005 0.0387 0.1079
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0073 0.0669 0.6762
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0073 0.0669 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0026 0.0103 0.0275
Trypanosoma cruzi Aph-1 protein, putative 0.0097 0.0959 1
Brugia malayi Nuclear hormone receptor E75 0.0023 0.0069 0.0017
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0155 0.1657 0.1603
Onchocerca volvulus Bile acid receptor homolog 0.005 0.0387 0.0862
Leishmania major cathepsin L-like protease 0.0062 0.053 0.7707
Schistosoma mansoni RAR-like nuclear receptor 0.005 0.0387 0.0875
Loa Loa (eye worm) hypothetical protein 0.0023 0.0064 0.0171
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0059 0.0492 0.4789
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0073 0.0669 1
Onchocerca volvulus 0.005 0.0387 0.0862
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Echinococcus granulosus retinoic acid receptor rxr beta a 0.005 0.0387 0.1031
Brugia malayi hypothetical protein 0.0023 0.0069 0.0017
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0023 0.0069 0.0014
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.053 0.5212
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0059 0.0492 0.1311
Brugia malayi hypothetical protein 0.0158 0.1691 0.5434
Brugia malayi PAS domain containing protein 0.0047 0.0353 0.0966
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0387 0.1031
Echinococcus multilocularis phospholipid transporting ATPase IIB 0.0023 0.0064 0.0171
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0026 0.0103 0.0275
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.005 0.0387 0.1031
Onchocerca volvulus 0.0329 0.3757 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0494 0.0433
Loa Loa (eye worm) hypothetical protein 0.005 0.0387 0.1031
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0182 0.198 0.5271
Echinococcus multilocularis nervana 2 0.0329 0.3757 1
Loa Loa (eye worm) hypothetical protein 0.0329 0.3757 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.1256 0.3342
Loa Loa (eye worm) hypothetical protein 0.0032 0.0171 0.0455
Schistosoma mansoni retinoid-x-receptor (RXR) 0.005 0.0387 0.0875
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0059 0.0492 0.1311
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0164 0.1764 0.4695
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0073 0.0669 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0494 0.1165
Trypanosoma cruzi calcium-transporting ATPase, putative 0.0035 0.0209 0.162
Loa Loa (eye worm) hypothetical protein 0.0329 0.3757 1
Mycobacterium ulcerans putative regulatory protein 0.0035 0.0206 0.0142
Brugia malayi Immunoglobulin I-set domain containing protein 0.0182 0.198 0.6399
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0164 0.1764 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.005 0.0387 0.1031
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0073 0.0669 0.1781
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0183
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.005 0.0386 0.0323
Brugia malayi nuclear receptor RXR 0.0026 0.0103 0.0131
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0023 0.0069 0.0184
Plasmodium falciparum calcium-transporting ATPase 0.0059 0.0492 0.7082
Loa Loa (eye worm) hypothetical protein 0.0023 0.0069 0.0184
Schistosoma mansoni zinc finger protein 0.0023 0.0069 0.0014
Schistosoma mansoni Tr4/Tr2 (homologue) 0.005 0.0387 0.0875
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0073 0.0669 0.6762
Loa Loa (eye worm) hypothetical protein 0.005 0.0387 0.1031
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0249 0.2797 0.7444
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0202 0.2226 0.5856
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.005 0.0387 0.1031
Loa Loa (eye worm) nuclear hormone receptor 0.0023 0.0069 0.0184
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.005 0.0387 0.1031
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0353 0.0783
Trypanosoma cruzi P-type H+-ATPase, putative 0.0047 0.0348 0.3169
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0059 0.0492 0.116
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0023 0.0069 0.0184
Toxoplasma gondii P-type ATPase PMA1 0.0047 0.0348 0.4686

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 190 nM Inhibitory activity against gastrin receptor ChEMBL. No reference
IC50 (binding) = 190 nM Inhibitory activity against gastrin receptor ChEMBL. No reference
IC50 (binding) = 720 nM Inhibitory activity against Cholecystokinin type A receptor ChEMBL. No reference
IC50 (binding) = 720 nM Inhibitory activity against Cholecystokinin type A receptor ChEMBL. No reference
IC50 (binding) = 6600 nM Inhibitory activity against Cholecystokinin type B receptor ChEMBL. No reference
IC50 (binding) = 6600 nM Inhibitory activity against Cholecystokinin type B receptor ChEMBL. No reference
Kd (functional) = 5.5 Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats ChEMBL. No reference
pA2 (functional) = 5.5 Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats ChEMBL. No reference
Ratio (binding) = 3.8 Ratio of IC50(gastrin) to IC50(CCK-A) ChEMBL. No reference
Ratio (binding) = 3.8 Ratio of IC50(gastrin) to IC50(CCK-A) 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.
 
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

No literature references available for this target.

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