Detailed information for compound 265949

Basic information

Technical information
  • TDR Targets ID: 265949
  • Name: 1-(6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1 ,3-benzoxazin-3-ium-2,4'-piperidine]-1'-yl)et hanone iodide
  • MW: 584.273 | Formula: C20H30I2N2O2
  • H donors: 0 H acceptors: 1 LogP: 4.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N1CCC2(CC1)Oc1c(I)cc(cc1C[N+]2(C)C)C(C)(C)C.[I-]
  • InChi: 1S/C20H30IN2O2.HI/c1-14(24)22-9-7-20(8-10-22)23(5,6)13-15-11-16(19(2,3)4)12-17(21)18(15)25-20;/h11-12H,7-10,13H2,1-6H3;1H/q+1;/p-1
  • InChiKey: FKQOIOWKZVDCMJ-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • 1-(6-tert-butyl-8-iodo-3,3-dimethyl-spiro[4H-1,3-benzoxazin-3-ium-2,4'-piperidine]-1'-yl)ethanone iodide
  • 1-(6-tert-butyl-8-iodo-3,3-dimethyl-1'-spiro[4H-1,3-benzoxazin-3-ium-2,4'-piperidine]yl)ethanone iodide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0008 0.0008
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0025 0.0022
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0033 0.0029
Schistosoma mansoni hypothetical protein 0.0042 0.002 0.0017
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0082 0.0157
Schistosoma mansoni hypothetical protein 0.0174 0.033 0.0327
Trichomonas vaginalis inositol monophosphatase, putative 0.0074 0.0096 0.0186
Brugia malayi beta-lactamase family protein 0.0037 0.0008 0.0005
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0193 0.0375 0.0372
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0025 0.0022
Loa Loa (eye worm) MBCTL1 0.0056 0.0053 0.0049
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0008 0.0005
Leishmania major dihydrofolate reductase-thymidylate synthase 0.4291 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0012 0.0003
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0008 0.0005
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0049 0.0037 0.0033
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0019 0.0022
Mycobacterium ulcerans thymidylate synthase 0.4291 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0065 0.0062
Echinococcus granulosus expressed conserved protein 0.0095 0.0145 0.0141
Brugia malayi mbt repeat family protein 0.0049 0.0037 0.0033
Loa Loa (eye worm) hypothetical protein 0.0101 0.0159 0.0155
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0049 0.0037 0.0028
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0065 0.0062
Echinococcus granulosus inositol monophosphatase 1 0.0074 0.0096 0.0093
Onchocerca volvulus 0.0049 0.0037 0.0028
Echinococcus multilocularis geminin 0.0174 0.033 0.0327
Loa Loa (eye worm) hypothetical protein 0.0047 0.0033 0.0029
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0008 0.0008
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0024 0.002
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0096 0.0088
Brugia malayi Niemann-Pick C1 protein precursor 0.0101 0.0159 0.0156
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0001
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.4291 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2041 0.4716 0.4712
Mycobacterium ulcerans beta-lactamase 0.0037 0.0008 0.0004
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0008 0.0008
Schistosoma mansoni inositol monophosphatase 0.0074 0.0096 0.0093
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0025 0.0022
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0033 0.0028
Schistosoma mansoni chromobox protein 0.0068 0.0082 0.0079
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0074 0.0096 0.0091
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0008 0.0008
Echinococcus multilocularis protein patched 0.0043 0.0024 0.002
Brugia malayi hypothetical protein 0.2041 0.4716 0.4714
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0005
Echinococcus multilocularis protein dispatched 1 0.005 0.0038 0.0035
Echinococcus multilocularis chromobox protein 1 0.0068 0.0082 0.0079
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0037 0.0033
Brugia malayi Heterochromatin protein 1 0.0068 0.0082 0.0079
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0074 0.0096 0.0186
Echinococcus granulosus thymidylate synthase 0.4291 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0065 0.0062
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0005
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0042 0.0039
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0047 0.0033 0.0033
Brugia malayi RNA binding protein 0.0061 0.0065 0.0062
Echinococcus multilocularis survival motor neuron protein 1 0.0704 0.1574 0.1572
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0012 0.0007
Mycobacterium ulcerans hypothetical protein 0.0037 0.0008 0.0004
Brugia malayi hypothetical protein 0.0704 0.1574 0.1572
Entamoeba histolytica acyl-CoA synthetase, putative 0.0047 0.0033 0.1879
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0035 0.0005 0.0005
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0033 0.0024
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0053 0.0049
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0053 0.0049
Brugia malayi beta-lactamase 0.0037 0.0008 0.0005
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0024 0.002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0025 0.0022
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0074 0.0096 0.5941
Schistosoma mansoni hypothetical protein 0.0042 0.002 0.0017
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0001
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0001
Mycobacterium ulcerans lipase LipD 0.0037 0.0008 0.0004
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0008 0.0005
Schistosoma mansoni hypothetical protein 0.0144 0.0259 0.0256
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0025 0.0022
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0008 0.0005
Brugia malayi beta-lactamase family protein 0.0037 0.0008 0.0005
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0042 0.0039
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0008 0.0004
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.4291 1 1
Schistosoma mansoni hypothetical protein 0.0298 0.0621 0.0618
Schistosoma mansoni microtubule-associated protein tau 0.0678 0.1514 0.1511
Echinococcus granulosus Niemann Pick C1 protein 0.0145 0.0261 0.0258
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0065 0.0062
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.2461 0.5703 0.5701
Echinococcus multilocularis thymidylate synthase 0.4291 1 1
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0008 0.0004
Loa Loa (eye worm) hypothetical protein 0.0047 0.0033 0.0029
Brugia malayi CHE-14 protein 0.0043 0.0024 0.002
Brugia malayi Inositol-1 0.0074 0.0096 0.0093
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0065 0.0062
Loa Loa (eye worm) beta-lactamase 0.0037 0.0008 0.0005
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0047 0.0033 0.0028
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0008 0.0004
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0074 0.0096 0.0186
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0033 0.0029
Loa Loa (eye worm) hypothetical protein 0.0051 0.0042 0.0038
Echinococcus granulosus survival motor neuron protein 1 0.0704 0.1574 0.1572
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0053 0.0049
Brugia malayi mbt repeat family protein 0.0049 0.0037 0.0033
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4291 1 1
Brugia malayi chromobox protein homolog 3 0.0038 0.0012 0.0008
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0047 0.0033 0.0028
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0033 0.0024
Echinococcus multilocularis polycomb protein SCMH1 0.0049 0.0037 0.0033
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.4291 1 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0074 0.0096 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0065 0.0062
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0005
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0033 0.0029
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0037 0.0033
Schistosoma mansoni cellular tumor antigen P53 0.0096 0.0148 0.0145
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0005
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0047 0.0033 0.0024
Onchocerca volvulus 0.4291 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0033 0.0028
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0101 0.0159 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0047 0.0033 0.0028
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0065 0.0062
Onchocerca volvulus 0.0144 0.0259 0.0251
Onchocerca volvulus 0.0047 0.0033 0.0024
Loa Loa (eye worm) hypothetical protein 0.0053 0.0046 0.0043
Echinococcus granulosus tumor protein p63 0.0658 0.1468 0.1465
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0025 0.0022
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0066 0.0078 0.0069
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0074 0.0096 0.0088
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0065 0.0062
Mycobacterium tuberculosis Conserved protein 0.0037 0.0008 0.0008
Echinococcus granulosus microtubule associated protein 2 0.0678 0.1514 0.1511
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0053 0.0049
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0096 0.0088
Loa Loa (eye worm) hypothetical protein 0.0038 0.0012 0.0008
Echinococcus multilocularis expressed conserved protein 0.0095 0.0145 0.0141
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0053 0.0049
Echinococcus granulosus geminin 0.0174 0.033 0.0327
Loa Loa (eye worm) thymidylate synthase 0.4291 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0025 0.0022
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0008 0.0005
Loa Loa (eye worm) hypothetical protein 0.0056 0.0053 0.0049
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0033 0.0028
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0024 0.002
Schistosoma mansoni inositol monophosphatase 0.0074 0.0096 0.0093
Loa Loa (eye worm) inositol-1 0.0074 0.0096 0.0092
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0033 0.0024
Loa Loa (eye worm) hypothetical protein 0.0096 0.0148 0.0144
Echinococcus granulosus Niemann Pick C1 protein 0.0101 0.0159 0.0156
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0005
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.002
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0096 0.0088
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.0082 0.0079
Echinococcus granulosus chromobox protein 1 0.0068 0.0082 0.0079
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0024 0.002
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4291 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0025 0.0022
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0025 0.0022
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0008 0.0008
Mycobacterium tuberculosis Conserved protein 0.0037 0.0008 0.0008
Mycobacterium tuberculosis Conserved protein 0.0037 0.0008 0.0008
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4291 1 1
Schistosoma mansoni chromobox protein 0.0068 0.0082 0.0079
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0008 0.0008
Echinococcus multilocularis Niemann Pick C1 protein 0.0145 0.0261 0.0258
Loa Loa (eye worm) hypothetical protein 0.0704 0.1574 0.1571
Loa Loa (eye worm) hypothetical protein 0.0047 0.0033 0.0029
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0082 0.0157
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0019 0.001
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0193 0.0375 0.0372
Echinococcus granulosus chromobox protein 1 0.0068 0.0082 0.0079
Loa Loa (eye worm) mbt repeat family protein 0.0049 0.0037 0.0033
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0001
Schistosoma mansoni hypothetical protein 0.0042 0.002 0.0017
Echinococcus multilocularis tumor protein p63 0.0658 0.1468 0.1465
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.0476 0.0476
Onchocerca volvulus 0.0096 0.0148 0.014
Brugia malayi TAR-binding protein 0.0061 0.0065 0.0062
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4291 1 1
Schistosoma mansoni survival motor neuron protein 0.0144 0.0259 0.0256
Mycobacterium ulcerans hypothetical protein 0.0047 0.0033 0.0028
Echinococcus multilocularis microtubule associated protein 2 0.0678 0.1514 0.1511
Echinococcus multilocularis inositol monophosphatase 1 0.0074 0.0096 0.0093
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0042 0.0038
Mycobacterium tuberculosis Hypothetical protein 0.2041 0.4716 0.4716
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0053 0.0049
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0012 0.0007
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0096 0.0088
Echinococcus multilocularis chromobox protein 1 0.0068 0.0082 0.0079
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0066 0.0078 0.0078
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0019 0.0022
Entamoeba histolytica acyl-coA synthetase, putative 0.0047 0.0033 0.1879
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0008 0.0005
Schistosoma mansoni hypothetical protein 0.0174 0.033 0.0327
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0024 0.0032
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0047 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0049 0.0037 0.0033
Trichomonas vaginalis conserved hypothetical protein 0.2041 0.4716 1
Echinococcus granulosus polycomb protein SCMH1 0.0049 0.0037 0.0033
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0103 0.0163 0.016
Entamoeba histolytica acyl-CoA synthetase, putative 0.0047 0.0033 0.1879
Loa Loa (eye worm) RNA binding protein 0.0061 0.0065 0.0062
Echinococcus granulosus SAM and MBT domain containing protein 0.0049 0.0037 0.0033
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0047 0.0033 0.0028
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0144 0.0259 0.0256
Schistosoma mansoni hypothetical protein 0.0042 0.002 0.0017
Echinococcus multilocularis SAM and MBT domain containing protein 0.0049 0.0037 0.0033
Echinococcus multilocularis Niemann Pick C1 protein 0.0101 0.0159 0.0156
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0008 0.0008
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0035 0.0005 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0005
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0065 0.0062
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4291 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0001
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0047 0.0033 0.0024
Echinococcus granulosus tar DNA binding protein 0.0061 0.0065 0.0062
Schistosoma mansoni patched 1 0.0043 0.0024 0.002

Activities

Activity type Activity value Assay description Source Reference
Antihypertensive score (functional) = 0 Antihypertensive activity after po administration of 5 mg/kg dose in spontaneously hypertensive(SH) rats; Score is for average value of two animals ChEMBL. 6834393
Antihypertensive score (functional) = 2 Antihypertensive activity after po administration of 20 mg/kg dose in spontaneously hypertensive(SH) rats; Score is for average value of two animals ChEMBL. 6834393
Saluretic score (functional) = 0 Saluretic property after administration in rats ChEMBL. 6834393
Saluretic score (functional) = 0 Saluretic property in an anesthetized dog after 5 mg/kg administration ChEMBL. 6834393

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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