Detailed information for compound 1141388

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.914 | Formula: C22H26ClN3O
  • H donors: 1 H acceptors: 1 LogP: 3.78 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C1N(CCN2CCCCC2)C(=Nc2c1cc(Cl)cc2)C
  • InChi: 1S/C22H26ClN3O/c1-16-24-21-10-7-18(23)15-20(21)22(17-5-8-19(27)9-6-17)26(16)14-13-25-11-3-2-4-12-25/h5-10,15,22,27H,2-4,11-14H2,1H3
  • InChiKey: GWFSDJILIFKUIA-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
Loa Loa (eye worm) hypothetical protein 0.0041 0.0378 0.1038
Brugia malayi Bromodomain containing protein 0.0151 0.3914 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2029 0.2029
Echinococcus granulosus lamin 0.003 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0041 0.0378 0.1038
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0378 0.5
Schistosoma mansoni zinc finger protein 0.0031 0.0067 0.0067
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1397 0.1397
Schistosoma mansoni lamin 0.003 0.0052 0.0052
Onchocerca volvulus 0.003 0.0052 0.1387
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0143 0.3638 1
Echinococcus multilocularis geminin 0.0342 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2029 0.2029
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0316 0.0869
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2029 0.2029
Trichomonas vaginalis esterase, putative 0.0041 0.0378 0.5
Echinococcus granulosus jumonji domain containing protein 0.004 0.036 0.036
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0378 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0378 0.5
Brugia malayi beta-lactamase family protein 0.0041 0.0378 0.0965
Loa Loa (eye worm) bromodomain containing protein 0.0036 0.022 0.0604
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0378 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0316 0.0316
Echinococcus multilocularis zinc finger protein 0.0039 0.0343 0.0343
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.209 0.209
Loa Loa (eye worm) hypothetical protein 0.0082 0.1706 0.469
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0378 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.012 0.2928 0.2928
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0045 0.0534 0.0534
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0316 0.0316
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0316 0.0316
Entamoeba histolytica hypothetical protein 0.0037 0.0266 0.5
Schistosoma mansoni lamin 0.003 0.0052 0.0052
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0266 0.0266
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.2029 0.5576
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0052 0.0134
Echinococcus granulosus methyl CpG binding domain protein 2 0.0034 0.018 0.018
Leishmania major hypothetical protein, conserved 0.0041 0.0378 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.2029 0.5183
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1397 0.1397
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0378 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0378 0.0378
Schistosoma mansoni zinc finger protein 0.0039 0.0343 0.0343
Toxoplasma gondii ABC1 family protein 0.0041 0.0378 1
Entamoeba histolytica hypothetical protein 0.0037 0.0266 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.018 0.018
Loa Loa (eye worm) PHD-finger family protein 0.0042 0.0411 0.1129
Brugia malayi hypothetical protein 0.0037 0.0266 0.068
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2029 0.2029
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.018 0.018
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2029 0.2029
Schistosoma mansoni hypothetical protein 0.0342 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0052 0.0144
Loa Loa (eye worm) hypothetical protein 0.0041 0.0378 0.1038
Brugia malayi jmjC domain containing protein 0.0094 0.209 0.534
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0378 0.0378
Giardia lamblia PHD finger protein 15 0.0029 0 0.5
Echinococcus multilocularis lamin dm0 0.003 0.0052 0.0052
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.018 0.018
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2029 0.2029
Echinococcus multilocularis peregrin 0.0034 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0041 0.0378 0.1038
Echinococcus multilocularis jumonji domain containing protein 0.004 0.036 0.036
Echinococcus granulosus fetal alzheimer antigen falz 0.0045 0.0534 0.0534
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.018 0.018
Mycobacterium ulcerans lipase LipD 0.0041 0.0378 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0193 0.0193
Loa Loa (eye worm) hypothetical protein 0.0077 0.1554 0.4271
Brugia malayi beta-lactamase family protein 0.0041 0.0378 0.0965
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0378 0.1038
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0378 0.0378
Onchocerca volvulus 0.0041 0.0378 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.209 0.209
Loa Loa (eye worm) hypothetical protein 0.0034 0.018 0.0495
Onchocerca volvulus 0.0041 0.0378 1
Schistosoma mansoni hypothetical protein 0.0037 0.0266 0.0266
Loa Loa (eye worm) hypothetical protein 0.0086 0.1829 0.5028
Entamoeba histolytica hypothetical protein 0.0037 0.0266 0.5
Onchocerca volvulus 0.0041 0.0378 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0378 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0259 0.7363 1
Schistosoma mansoni hypothetical protein 0.0031 0.0067 0.0067
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0378 1
Brugia malayi Bromodomain containing protein 0.0077 0.1549 0.3958
Echinococcus multilocularis lamin 0.003 0.0052 0.0052
Echinococcus granulosus peregrin 0.0034 0.0153 0.0153
Schistosoma mansoni intermediate filament proteins 0.003 0.0052 0.0052
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0034 0.018 0.018
Brugia malayi jmjC domain containing protein 0.0039 0.0316 0.0808
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0266 0.0266
Loa Loa (eye worm) hypothetical protein 0.0041 0.0378 0.1038
Brugia malayi PHD-finger family protein 0.005 0.0687 0.1754
Echinococcus multilocularis musashi 0.003 0.0052 0.0052
Entamoeba histolytica hypothetical protein 0.0037 0.0266 0.5
Mycobacterium leprae Probable lipase LipE 0.0041 0.0378 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0266 0.0266
Schistosoma mansoni bromodomain containing protein 0.0128 0.3159 0.3159
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.012 0.2928 0.2928
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0378 0.0965
Mycobacterium ulcerans beta-lactamase 0.0041 0.0378 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0045 0.0534 0.0534
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0378 0.0378
Loa Loa (eye worm) beta-lactamase 0.0041 0.0378 0.1038
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0378 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0052 0.0144
Plasmodium falciparum phd finger protein, putative 0.0029 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0378 0.5
Brugia malayi Bromodomain containing protein 0.0034 0.0153 0.039
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2029 0.2029
Schistosoma mansoni hypothetical protein 0.0342 1 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.0052 0.0144
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.018 0.018
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1472 0.1472
Mycobacterium ulcerans hypothetical protein 0.0041 0.0378 0.5
Brugia malayi intermediate filament protein 0.003 0.0052 0.0134
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0978 0.2688
Loa Loa (eye worm) hypothetical protein 0.003 0.0035 0.0095
Schistosoma mansoni hypothetical protein 0.0042 0.0411 0.0411
Echinococcus granulosus lamin dm0 0.003 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0041 0.0378 0.1038
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0378 0.5
Onchocerca volvulus 0.003 0.0052 0.1387
Brugia malayi beta-lactamase 0.0041 0.0378 0.0965
Echinococcus granulosus intermediate filament protein 0.003 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0049 0.0656 0.1804
Echinococcus granulosus zinc finger protein 0.0039 0.0343 0.0343
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0378 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 uM Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay ChEMBL. 21851087

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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