Detailed information for compound 1037146

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 590.531 | Formula: C31H35Cl2F2N3O2
  • H donors: 0 H acceptors: 2 LogP: 5.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1C2C3C=CC(C2C(=O)N1CCCN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)C1C3C1.Cl.Cl
  • InChi: 1S/C31H33F2N3O2.2ClH/c32-21-6-2-19(3-7-21)29(20-4-8-22(33)9-5-20)35-16-14-34(15-17-35)12-1-13-36-30(37)27-23-10-11-24(26-18-25(23)26)28(27)31(36)38;;/h2-11,23-29H,1,12-18H2;2*1H
  • InChiKey: IJHXEUPZFHEQMF-UHFFFAOYSA-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
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0006 0.0006
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.0333 0.0314
Brugia malayi adenosine monophosphate deaminase 0.3786 0.759 0.759
Loa Loa (eye worm) hypothetical protein 0.2771 0.5545 0.5542
Schistosoma mansoni ferritin light chain 0.0028 0.0019 0.0013
Trichomonas vaginalis set domain proteins, putative 0.0255 0.0477 0.0459
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.0498 0.048
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.0034 0.0015
Entamoeba histolytica hypothetical protein 0.0079 0.0121 0.0078
Brugia malayi nuclear receptor NHR-88 0.0022 0.0006 0.0006
Leishmania major AMP deaminase, putative 0.3786 0.759 0.7585
Echinococcus multilocularis adenosine deaminase 0.4982 1 1
Echinococcus multilocularis expressed protein 0.0028 0.0019 0.0013
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.0314 0.0295
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.3786 0.759 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0006 0.0006
Entamoeba histolytica AMP deaminase, putative 0.3786 0.759 0.7579
Schistosoma mansoni inositol monophosphatase 0.004 0.0043 0.0037
Onchocerca volvulus AMP deaminase 2 homolog 0.3786 0.759 0.7588
Onchocerca volvulus Glucosylceramidase homolog 0.0174 0.0314 0.0308
Trichomonas vaginalis adenosine deaminase, putative 0.4982 1 1
Schistosoma mansoni ferritin 0.0028 0.0019 0.0013
Echinococcus granulosus ferritin 0.0028 0.0019 0.0013
Treponema pallidum adenosine deaminase 0.4982 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.0314 0.0295
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.0314 0.0295
Echinococcus multilocularis ferritin 0.0028 0.0019 0.0013
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.4982 1 1
Onchocerca volvulus 0.0032 0.0027 0.0021
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0062 0.0056
Loa Loa (eye worm) hypothetical protein 0.2211 0.4417 0.4414
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0015
Trypanosoma cruzi AMP deaminase 2, putative 0.2211 0.4417 0.5809
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0006 0.0006
Entamoeba histolytica hypothetical protein 0.0079 0.0121 0.0078
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0266 0.0498 0.0498
Schistosoma mansoni transcription factor LCR-F1 0.0079 0.0121 0.0115
Echinococcus granulosus AMP deaminase 2 0.3786 0.759 0.7588
Schistosoma mansoni tar DNA-binding protein 0.0138 0.0241 0.0235
Brugia malayi Inositol-1 0.004 0.0043 0.0043
Echinococcus multilocularis AMP deaminase 2 0.3786 0.759 0.7588
Brugia malayi Cytochrome P450 family protein 0.006 0.0083 0.0083
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0224 0.0415 0.0409
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0138 0.0241 0.0235
Schistosoma mansoni ferritin 0.0028 0.0019 0.0013
Loa Loa (eye worm) TAR-binding protein 0.0138 0.0241 0.0235
Loa Loa (eye worm) hypothetical protein 0.2771 0.5545 0.5542
Schistosoma mansoni inositol monophosphatase 0.004 0.0043 0.0037
Trypanosoma brucei AMP deaminase, putative 0.3786 0.759 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0027 0.0021
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.0238 0.0232
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0043 1
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0006 0.0006
Trypanosoma brucei AMP deaminase, putative 0.3786 0.759 1
Trypanosoma cruzi AMP deaminase, putative 0.3786 0.759 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0027 0.0021
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0062 0.0056
Plasmodium vivax SET domain protein, putative 0.0032 0.0027 0.0007
Brugia malayi MH2 domain containing protein 0.0137 0.0238 0.0238
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0062 0.0056
Trypanosoma cruzi AMP deaminase, putative 0.3786 0.759 1
Schistosoma mansoni ferritin light chain 0.0028 0.0019 0.0013
Schistosoma mansoni tar DNA-binding protein 0.0138 0.0241 0.0235
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0027 0.0021
Entamoeba histolytica adenosine deaminase, putative 0.4982 1 1
Onchocerca volvulus 0.0255 0.0477 0.0471
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0062 0.0062
Plasmodium vivax adenosine/AMP deaminase, putative 0.3786 0.759 0.7585
Leishmania major hypothetical protein, conserved 0.2211 0.4417 0.4406
Trichomonas vaginalis adenosine deaminase, putative 0.4982 1 1
Echinococcus multilocularis tar DNA binding protein 0.0138 0.0241 0.0235
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.3786 0.759 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0034 0.0015
Trypanosoma cruzi AMP deaminase, putative 0.3786 0.759 1
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.0314 0.0295
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0043 0.0029
Brugia malayi steroid hormone receptor 0.0022 0.0006 0.0006
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.3786 0.759 0.7585
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0043 0.0022
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.4982 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.3786 0.759 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0006 0.0006
Brugia malayi hypothetical protein 0.0029 0.0021 0.0021
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0027 0.0007
Brugia malayi RNA binding protein 0.0138 0.0241 0.0241
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0006 0.0006
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1825 0.364 0.3636
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0006 0.0006
Schistosoma mansoni tar DNA-binding protein 0.0138 0.0241 0.0235
Schistosoma mansoni adenosine deaminase-related 0.4982 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0079 0.0121 0.0115
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.0314 0.0295
Plasmodium vivax adenosine deaminase, putative 0.4982 1 1
Schistosoma mansoni adenosine deaminase 0.4982 1 1
Brugia malayi Pre-SET motif family protein 0.0224 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.2771 0.5545 0.5542
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0043 0.0037
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0006 0.0006
Trypanosoma cruzi AMP deaminase, putative 0.3786 0.759 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0079 0.0121 0.0115
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.0333 0.0314
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0062 0.0056
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0043 0.0023
Echinococcus granulosus tar DNA binding protein 0.0138 0.0241 0.0235
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.0314 0.0295
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0062 0.0056
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.0498 0.048
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.0314 0.0295
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.4982 1 1
Schistosoma mansoni ferritin 0.0028 0.0019 0.0013
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0027 0.0021
Trypanosoma cruzi AMP deaminase, putative 0.3786 0.759 1
Echinococcus granulosus expressed protein 0.0028 0.0019 0.0013
Entamoeba histolytica hypothetical protein 0.0079 0.0121 0.0078
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.3786 0.759 0.7585
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.0498 0.048
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0027 0.0021
Loa Loa (eye worm) RNA binding protein 0.0138 0.0241 0.0235
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0006 0.0006
Schistosoma mansoni apoferritin-2 0.0028 0.0019 0.0013
Loa Loa (eye worm) hypothetical protein 0.2771 0.5545 0.5542
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0043 0.0023
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0043 0.0029
Plasmodium falciparum adenosine deaminase 0.4982 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0138 0.0241 0.0241
Onchocerca volvulus 0.2211 0.4417 0.4414
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0043 0.0037
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0006 0.0006
Onchocerca volvulus Adenosine deaminase homolog 0.4982 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0006 0.0006
Loa Loa (eye worm) AMP deaminase 0.3786 0.759 0.7588
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0062 0.0056
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.0498 0.048
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0027 0.0021
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0043 0.0023
Brugia malayi nuclear hormone receptor 0.0022 0.0006 0.0006
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.0498 0.048
Brugia malayi TAR-binding protein 0.0138 0.0241 0.0241
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0043 0.0022
Entamoeba histolytica adenosine deaminase, putative 0.4982 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.4982 1 1
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.3786 0.759 0.7585
Schistosoma mansoni tar DNA-binding protein 0.0138 0.0241 0.0235
Schistosoma mansoni hypothetical protein 0.0079 0.0121 0.0115
Mycobacterium ulcerans adenosine deaminase 0.4982 1 1
Loa Loa (eye worm) inositol-1 0.004 0.0043 0.0037
Loa Loa (eye worm) hypothetical protein 0.1575 0.3135 0.3131
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0027 0.0021
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0043 0.0023
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0006 0.0006
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.4982 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0043 0.0029
Entamoeba histolytica hypothetical protein 0.0079 0.0121 0.0078
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0006 0.0006
Brugia malayi hypothetical protein 0.0079 0.0121 0.0121
Brugia malayi ecdysteroid receptor 0.0022 0.0006 0.0006
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.0083 0.0077
Brugia malayi Pre-SET motif family protein 0.0032 0.0027 0.0027
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0027 0.0021
Toxoplasma gondii AMP deaminase 0.3786 0.759 0.7585
Entamoeba histolytica AMP deaminase, putative 0.3786 0.759 0.7579
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0006 0.0006
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0025 0.0019
Schistosoma mansoni tar DNA-binding protein 0.0138 0.0241 0.0235
Trichomonas vaginalis glucosylceramidase, putative 0.0266 0.0498 0.048
Echinococcus granulosus adenosine deaminase 0.4982 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.0238 0.0232
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0062 0.0056
Plasmodium falciparum AMP deaminase, putative 0.3786 0.759 0.7585
Schistosoma mansoni AMP deaminase 0.3786 0.759 0.7588
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0062 0.0056
Leishmania major adenine aminohydrolase 0.4982 1 1
Schistosoma mansoni apoferritin-2 0.0028 0.0019 0.0013
Trypanosoma brucei AMP deaminase, putative 0.3786 0.759 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0266 0.0498 0.0492
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0006 0.0006
Schistosoma mansoni ferritin 0.0028 0.0019 0.0013

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 29 % In vitro antagonism of histamine-induced contraction of guinea pig ileum at 1x10E-7M ChEMBL. 7562938

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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