Detailed information for compound 1127678

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 882.808 | Formula: C48H58Br2N4O2
  • H donors: 0 H acceptors: 0 LogP: 8.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CC[N+]12CC[C@@]34[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2C3N(c2c4cc(C)c(c2)C)[C@@H]2OCC=C3[C@H]4[C@@H]2C2N5c5cc(C)c(cc5[C@]52CC[N+]([C@H]5C4)(C3)CC=C)C)C1.[Br-].[Br-]
  • InChi: 1S/C48H58N4O2.2BrH/c1-7-13-51-15-11-47-35-19-27(3)29(5)21-37(35)49-43(47)41-33(23-39(47)51)31(25-51)9-17-53-45(41)50-38-22-30(6)28(4)20-36(38)48-12-16-52(14-8-2)26-32-10-18-54-46(49)42(44(48)50)34(32)24-40(48)52;;/h7-10,19-22,33-34,39-46H,1-2,11-18,23-26H2,3-6H3;2*1H/q+2;;/p-2/t33-,34-,39-,40-,41+,42+,43?,44?,45+,46+,47+,48+,51?,52?;;/m0../s1
  • InChiKey: OIUMENZWICWBOH-CWHJKZCXSA-L  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 aldehyde dehydrogenase 0.0183 0.0643 0.0643
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.0073 0.0102
Loa Loa (eye worm) hypothetical protein 0.0036 0.0043 0.0043
Toxoplasma gondii ABC1 family protein 0.0036 0.0043 0.0056
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1625 0.6529 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.0215 0.0319
Schistosoma mansoni aldehyde dehydrogenase 0.0183 0.0643 0.0603
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0183 0.0643 0.0603
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0073 0.033
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0043 0.0043
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0148 0.0148
Loa Loa (eye worm) hypothetical protein 0.0036 0.0043 0.0043
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.0215 0.0319
Echinococcus granulosus geminin 0.0165 0.0568 0.0527
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0099 0.0087
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0039 0.0054 0.0054
Echinococcus multilocularis neuropeptide receptor A26 0.0494 0.1911 0.1877
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.0105 0.0105
Mycobacterium ulcerans thymidylate synthase 0.0542 0.2108 0.2108
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.0105 0.0062
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.018 0.0631 0.059
Schistosoma mansoni hypothetical protein 0.0165 0.0568 0.0527
Mycobacterium tuberculosis Conserved protein 0.0036 0.0043 0.0043
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0036 0.0043 0.0043
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1625 0.6529 1
Mycobacterium tuberculosis Hypothetical protein 0.0258 0.0949 0.0949
Loa Loa (eye worm) hypothetical protein 0.0036 0.0043 0.0043
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.018 0.0631 0.0631
Schistosoma mansoni hypothetical protein 0.0165 0.0568 0.0527
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0183 0.0643 0.0603
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0371 0.0371
Schistosoma mansoni aldehyde dehydrogenase 0.0183 0.0643 0.0603
Loa Loa (eye worm) dihydrofolate reductase 0.2476 1 1
Mycobacterium ulcerans beta-lactamase 0.0036 0.0043 0.0043
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.0215 0.0215
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.0215 0.0319
Echinococcus multilocularis dihydrofolate reductase 0.2476 1 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0043 0.0043
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0043 0.0043
Trichomonas vaginalis conserved hypothetical protein 0.0258 0.0949 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.0215 0.0215
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0353 0.1338 0.1997
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0078 0.0215 0.0172
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.0054 0.0054
Loa Loa (eye worm) thymidylate synthase 0.0542 0.2108 0.2108
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0353 0.1338 0.1997
Echinococcus multilocularis neuropeptide s receptor 0.0494 0.1911 0.1877
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0078 0.0215 0.0172
Loa Loa (eye worm) inositol-1 0.0043 0.0073 0.0073
Mycobacterium ulcerans hypothetical protein 0.0186 0.0656 0.0656
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2476 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0148 0.0148
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0043 0.0043
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.018 0.0631 0.059
Echinococcus granulosus neuropeptide s receptor 0.0494 0.1911 0.1877
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0099 0.0087
Echinococcus multilocularis geminin 0.0165 0.0568 0.0527
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0542 0.2108 0.2108
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.0105 0.0105
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.0215 1
Onchocerca volvulus 0.0036 0.0043 0.0204
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.0215 0.0319
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.018 0.0631 0.059
Brugia malayi Inositol-1 0.0043 0.0073 0.0073
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1625 0.6529 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0043 0.0043
Brugia malayi hypothetical protein 0.0258 0.0949 0.0949
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0043 0.0043
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0148 0.0106
Mycobacterium ulcerans aldehyde dehydrogenase 0.0183 0.0643 0.0643
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.0073 0.033
Leishmania major hypothetical protein, conserved 0.0036 0.0043 0.0066
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.0073 0.003
Mycobacterium ulcerans aldehyde dehydrogenase 0.0183 0.0643 0.0643
Mycobacterium tuberculosis Conserved hypothetical protein 0.0186 0.0656 0.0656
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0073 0.0046
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0148 0.0106
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2476 1 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0043 0.0043
Brugia malayi beta-lactamase family protein 0.0036 0.0043 0.0043
Brugia malayi RNA binding protein 0.0062 0.0148 0.0148
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0043 0.0043
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0167 0.0579 0.0826
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0258 0.0949 0.1397
Brugia malayi Probable ClpP-like protease 0.0078 0.0215 0.0215
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0043 0.0043
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0043 0.0043
Echinococcus granulosus tar DNA binding protein 0.0062 0.0148 0.0106
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0353 0.1338 0.1997
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2476 1 1
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.0073 0.003
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.018 0.0631 0.059
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0148 0.0148
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1625 0.6529 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0073 0.0112
Schistosoma mansoni inositol monophosphatase 0.0043 0.0073 0.003
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0183 0.0643 0.0985
Leishmania major mitochondrial DNA polymerase beta 0.0353 0.1338 0.2049
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.0073 0.0073
Brugia malayi MH2 domain containing protein 0.0116 0.0371 0.0371
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0148 0.0106
Toxoplasma gondii aldehyde dehydrogenase 0.0183 0.0643 0.0976
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0371 0.0371
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0043 0.0043
Brugia malayi beta-lactamase family protein 0.0036 0.0043 0.0043
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1649 0.6626 0.6612
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.0215 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0542 0.2108 0.2074
Onchocerca volvulus 0.0542 0.2108 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0078 0.0215 0.0215
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.018 0.0631 0.059
Brugia malayi beta-lactamase 0.0036 0.0043 0.0043
Mycobacterium tuberculosis Conserved protein 0.0036 0.0043 0.0043
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.0215 0.0172
Schistosoma mansoni inositol monophosphatase 0.0043 0.0073 0.003
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0078 0.0215 0.0215
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0073 0.0046
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0148 0.0106
Trypanosoma brucei DNA polymerase beta thumb, putative 0.005 0.0099 0.0087
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0167 0.0579 0.0826
Echinococcus granulosus dihydrofolate reductase 0.2476 1 1
Brugia malayi thymidylate synthase 0.0542 0.2108 0.2108
Loa Loa (eye worm) hypothetical protein 0.0036 0.0043 0.0043
Brugia malayi TAR-binding protein 0.0062 0.0148 0.0148
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.0105 0.0062
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0043 0.0043
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0043 0.0056
Echinococcus granulosus thymidylate synthase 0.0542 0.2108 0.2074
Toxoplasma gondii hypothetical protein 0.0057 0.0129 0.0189
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.018 0.0631 0.0631
Loa Loa (eye worm) hypothetical protein 0.0036 0.0043 0.0043
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1625 0.6529 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0099 0.0087
Mycobacterium ulcerans lipase LipD 0.0036 0.0043 0.0043
Mycobacterium ulcerans aldehyde dehydrogenase 0.0183 0.0643 0.0643
Echinococcus multilocularis thymidylate synthase 0.0542 0.2108 0.2074
Echinococcus granulosus neuropeptide receptor A26 0.0494 0.1911 0.1877
Brugia malayi Dihydrofolate reductase 0.2476 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1625 0.6529 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0148 0.0106
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.0832 0.0832
Loa Loa (eye worm) RNA binding protein 0.0062 0.0148 0.0148
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0027 0.0006 0.0006
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0167 0.0579 0.0887
Mycobacterium ulcerans hypothetical protein 0.0036 0.0043 0.0043
Mycobacterium leprae Probable lipase LipE 0.0036 0.0043 0.0043
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.018 0.0631 0.059
Onchocerca volvulus 0.0036 0.0043 0.0204
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0542 0.2108 0.2108
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0073 0.0046
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0073 0.033
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0061 0.0144 0.0155
Schistosoma mansoni dihydrofolate reductase 0.2476 1 1
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0043 0.0043
Onchocerca volvulus 0.0036 0.0043 0.0204
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0148 0.0106
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.018 0.0631 0.059
Chlamydia trachomatis dihydrofolate reductase 0.2476 1 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.0073 1

Activities

Activity type Activity value Assay description Source Reference
EC0.25 (binding) = 70.8 Concentration for equilibrium binding to muscarinic acetylcholine receptor M2 using [3H]-NMS in porcine heart ventricles ChEMBL. 15214783
pEC0.5 (binding) = 6.69 Concentration for half maximal inhibition of [3H]-NMS dissociation from muscarinic acetylcholine receptor M2 in porcine heart ventricles ChEMBL. 15214783

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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