Detailed information for compound 940631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.988 | Formula: C22H32ClN7O2
  • H donors: 0 H acceptors: 5 LogP: 2.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(CCCCN2CCN(CC2)c2nnnn2C)C(=O)C2C1C1C=CC2C2C1CC2.Cl
  • InChi: 1S/C22H31N7O2.ClH/c1-26-22(23-24-25-26)28-12-10-27(11-13-28)8-2-3-9-29-20(30)18-16-6-7-17(19(18)21(29)31)15-5-4-14(15)16;/h6-7,14-19H,2-5,8-13H2,1H3;1H
  • InChiKey: JYADZZRQPTWMFE-UHFFFAOYSA-N  

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
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1721 0.8596 1
Trichomonas vaginalis conserved hypothetical protein 0.1642 0.82 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.0214 0.0237
Entamoeba histolytica carbonic anhydrase, putative 0.157 0.7832 0.5
Echinococcus granulosus carbonic anhydrase 0.0716 0.3508 0.4074
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1721 0.8596 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1721 0.8596 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0084 0.0086
Echinococcus granulosus carbonic anhydrase II 0.1721 0.8596 1
Brugia malayi intermediate filament protein 0.0029 0.0035 0.0013
Schistosoma mansoni lamin 0.0029 0.0035 0.004
Echinococcus multilocularis musashi 0.0029 0.0035 0.0028
Echinococcus granulosus lamin 0.0029 0.0035 0.0028
Schistosoma mansoni carbonic anhydrase-related 0.0716 0.3508 0.4082
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0716 0.3508 0.4065
Echinococcus multilocularis carbonic anhydrase 0.0716 0.3508 0.4074
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1721 0.8596 1
Onchocerca volvulus Putative sulfate transporter 0.0221 0.1008 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1721 0.8596 0.8596
Onchocerca volvulus 0.0221 0.1008 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0716 0.3508 0.4065
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0035 0.0013
Toxoplasma gondii hypothetical protein 0.0716 0.3508 1
Leishmania major carbonic anhydrase-like protein 0.1721 0.8596 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0716 0.3508 0.4065
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.157 0.7832 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1055 0.5225 1
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0035 0.0035
Echinococcus multilocularis carbonic anhydrase 0.0716 0.3508 0.4074
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.0214 0.0237
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0716 0.3508 0.4065
Schistosoma mansoni bromodomain containing protein 0.0069 0.0234 0.0272
Loa Loa (eye worm) hypothetical protein 0.0042 0.0097 0.0097
Loa Loa (eye worm) hypothetical protein 0.0029 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0046 0.0121 0.0121
Schistosoma mansoni carbonic anhydrase 0.157 0.7832 0.9111
Echinococcus multilocularis carbonic anhydrase II 0.1721 0.8596 1
Echinococcus granulosus carbonic anhydrase 0.0716 0.3508 0.4074
Loa Loa (eye worm) hypothetical protein 0.0044 0.011 0.011
Echinococcus granulosus lamin dm0 0.0029 0.0035 0.0028
Mycobacterium ulcerans carbonic anhydrase 0.1642 0.82 1
Echinococcus multilocularis lamin 0.0029 0.0035 0.0028
Schistosoma mansoni lamin 0.0029 0.0035 0.004
Schistosoma mansoni carbonic anhydrase-related 0.0716 0.3508 0.4082
Chlamydia trachomatis sulfate transporter 0.0035 0.0065 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1721 0.8596 1
Plasmodium vivax sulfate transporter, putative 0.0035 0.0065 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1721 0.8596 0.8596
Echinococcus multilocularis carbonic anhydrase 0.0716 0.3508 0.4074
Echinococcus granulosus intermediate filament protein 0.0029 0.0035 0.0028
Brugia malayi Bromodomain containing protein 0.0042 0.0097 0.0086
Schistosoma mansoni hypothetical protein 0.0716 0.3508 0.4082
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0844 0.4157 0.7358
Schistosoma mansoni carbonic anhydrase-related 0.0716 0.3508 0.4082
Loa Loa (eye worm) hypothetical protein 0.0716 0.3508 0.3508
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0982 0.4857 0.9089
Echinococcus multilocularis lamin dm0 0.0029 0.0035 0.0028
Loa Loa (eye worm) hypothetical protein 0.0029 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0077 0.0275 0.0275
Echinococcus granulosus carbonic anhydrase 0.0716 0.3508 0.4074
Trypanosoma brucei carbonic anhydrase-like protein 0.1721 0.8596 1
Mycobacterium ulcerans carbonic anhydrase 0.157 0.7832 0.9547
Brugia malayi Bromodomain containing protein 0.0081 0.0298 0.0321
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.001 0.0012
Plasmodium falciparum carbonic anhydrase 0.0716 0.3508 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0084 0.0086
Schistosoma mansoni carbonic anhydrase 0.0716 0.3508 0.4082
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1721 0.8596 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0716 0.3508 0.3508
Schistosoma mansoni intermediate filament proteins 0.0029 0.0035 0.004
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0716 0.3508 0.4065
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0716 0.3508 0.3508
Trichomonas vaginalis conserved hypothetical protein 0.1642 0.82 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 39 % In vitro inhibition of [3H]-spiperone binding to dopamine receptor D2 from rat brain limbic tissue at 1 microM. ChEMBL. 2898533
Inhibition (binding) = 47 % In vitro inhibition of [3H]-spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue at 1 uM ChEMBL. 2898533

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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