Detailed information for compound 1121674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.584 | Formula: C32H28N3O2+
  • H donors: 1 H acceptors: 2 LogP: 5.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CN1c2nccc[n+]2C[C@@]1(O)c1ccc(cc1)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C32H28N3O2/c1-37-30-10-5-7-24(21-30)22-35-31-33-19-6-20-34(31)23-32(35,36)29-17-15-28(16-18-29)27-13-11-26(12-14-27)25-8-3-2-4-9-25/h2-21,36H,22-23H2,1H3/q+1/t32-/m1/s1
  • InChiKey: CCNGYRAWNVLEIQ-JGCGQSQUSA-N  


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 ulcerans aldehyde dehydrogenase 0.006 0.2115 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.1008 0.4553
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.05 0.4965
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0337 0.151
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0963 0.4334
Loa Loa (eye worm) hypothetical protein 0.004 0.1185 0.4413
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.05 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0964 0.9145
Onchocerca volvulus 0.0035 0.0964 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1488 0.6658
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.1008 0.0377
Onchocerca volvulus 0.0035 0.0964 0.5
Schistosoma mansoni inositol monophosphatase 0.0036 0.1008 0.4509
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0964 0.0149
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0376 0.1176
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0964 0.4315
Echinococcus multilocularis zinc finger protein 0.0019 0.0199 0.0578
Brugia malayi PHD-finger family protein 0.0025 0.0448 0.03
Schistosoma mansoni hypothetical protein 0.002 0.0248 0.1112
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0963 0.431
Entamoeba histolytica hypothetical protein 0.0035 0.0963 0.9121
Loa Loa (eye worm) inositol-1 0.0036 0.1008 0.3705
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2115 0.9466
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1008 0.4764
Loa Loa (eye worm) hypothetical protein 0.0035 0.0964 0.3531
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.2115 1
Loa Loa (eye worm) hypothetical protein 0.007 0.2581 1
Mycobacterium leprae Probable lipase LipE 0.0035 0.0964 1
Brugia malayi Bromodomain containing protein 0.0038 0.1071 0.2892
Loa Loa (eye worm) hypothetical protein 0.0035 0.0964 0.3531
Loa Loa (eye worm) beta-lactamase 0.0035 0.0964 0.3531
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0964 0.957
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.2115 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1074 0.3972
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0964 0.2448
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.1008 0.4553
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0964 0.3531
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0964 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.2115 0.1404
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.011 0.0114
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0964 0.0149
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.05 0.2365
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0964 0.9145
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1008 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1488 0.6915
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0964 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0082 0.0366
Brugia malayi Inositol-1 0.0036 0.1008 0.2628
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.05 0.1675
Brugia malayi beta-lactamase family protein 0.0035 0.0964 0.2448
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0082 0.0366
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.2068 0.9766
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0964 0.434
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0963 0.4334
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0964 0.0149
Trichomonas vaginalis esterase, putative 0.0035 0.0964 0.9145
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.2115 1
Entamoeba histolytica hypothetical protein 0.0035 0.0963 0.9121
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1008 1
Brugia malayi beta-lactamase 0.0035 0.0964 0.2448
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.05 0.4965
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1008 1
Plasmodium falciparum flap endonuclease 1 0.0026 0.05 0.5
Echinococcus multilocularis flap endonuclease 1 0.0026 0.05 0.2058
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0964 0.957
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1488 0.6915
Brugia malayi hypothetical protein 0.0035 0.0963 0.2443
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1488 0.6658
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1488 0.6915
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0964 0.434
Loa Loa (eye worm) hypothetical protein 0.0035 0.0964 0.3531
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0248 0.0667
Schistosoma mansoni zinc finger protein 0.0019 0.0199 0.0891
Echinococcus granulosus flap endonuclease 1 0.0026 0.05 0.2058
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0964 0.4315
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.1008 0.3141
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0964 0.0149
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2115 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1008 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0961 0.4323
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0964 0.9145
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1488 0.5626
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0964 0.9145
Loa Loa (eye worm) hypothetical protein 0.0035 0.0964 0.3531
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1488 0.4625
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.2115 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0082 0.0366
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1488 0.6658
Schistosoma mansoni bromodomain containing protein 0.0062 0.2235 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1274 0.4769
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0337 0.1257
Schistosoma mansoni inositol monophosphatase 0.0036 0.1008 0.4509
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.1008 1
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0964 0.0149
Loa Loa (eye worm) hypothetical protein 0.0035 0.0964 0.3531
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0964 0.0149
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.1008 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0963 0.9121
Schistosoma mansoni flap endonuclease-1 0.0023 0.0384 0.1718
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.1008 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2115 0.9466
Mycobacterium tuberculosis Conserved protein 0.0035 0.0964 0.0149
Brugia malayi Flap endonuclease-1 0.0026 0.05 0.0519
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0337 0.1257
Toxoplasma gondii ABC1 family protein 0.0035 0.0964 0.2873
Onchocerca volvulus 0.0035 0.0964 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0964 0.957
Loa Loa (eye worm) hypothetical protein 0.0035 0.0964 0.3531
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.2068 0.9766
Mycobacterium tuberculosis Conserved protein 0.0035 0.0964 0.0149
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0964 0.9145
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1488 0.6915
Entamoeba histolytica hypothetical protein 0.0035 0.0963 0.9121
Brugia malayi beta-lactamase family protein 0.0035 0.0964 0.2448
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1008 1
Schistosoma mansoni hypothetical protein 0.0035 0.0963 0.431
Leishmania major hypothetical protein, conserved 0.0035 0.0964 0.4559
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0082 0.0366
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0961 0.4323
Mycobacterium tuberculosis Conserved protein 0.0035 0.0964 0.0149
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2115 1
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0964 0.0149
Echinococcus granulosus zinc finger protein 0.0019 0.0199 0.0578
Brugia malayi Bromodomain containing protein 0.0074 0.278 1

Activities

No activities found for this compound.

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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