Detailed information for compound 1011125

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.309 | Formula: C22H17Cl2N5O
  • H donors: 3 H acceptors: 3 LogP: 5.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)Cl)C)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Cl
  • InChi: 1S/C22H17Cl2N5O/c1-13-5-6-17(11-19(13)24)29-22(30)28-16-7-8-20-18(10-16)21(26-12-25-20)27-15-4-2-3-14(23)9-15/h2-12H,1H3,(H,25,26,27)(H2,28,29,30)
  • InChiKey: QBRFWXVCVPDOHG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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) tyrosyl-DNA phosphodiesterase 0.0075 0.1333 0.2967
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0448 0.3357
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0448 0.0998
Loa Loa (eye worm) hypothetical protein 0.0039 0.0448 0.0998
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0075 0.1333 1
Onchocerca volvulus 0.0034 0.0343 0.1232
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0228 0.1709
Onchocerca volvulus 0.0034 0.0343 0.1232
Mycobacterium ulcerans carboxylesterase, LipT 0.0034 0.0343 0.3078
Loa Loa (eye worm) hypothetical protein 0.0039 0.0448 0.0998
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0448 0.3357
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0448 0.0806
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0034 0.0343 0.0764
Loa Loa (eye worm) carboxylesterase 0.0034 0.0343 0.0764
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0034 0.0343 0.0764
Trichomonas vaginalis chromobox protein, putative 0.0075 0.1335 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.1115 0.8367
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0075 0.1333 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0343 0.0764
Mycobacterium tuberculosis Carboxylesterase LipT 0.0034 0.0343 0.0617
Onchocerca volvulus 0.0034 0.0343 0.1232
Echinococcus multilocularis para nitrobenzyl esterase 0.0034 0.0343 0.0764
Schistosoma mansoni gliotactin 0.0034 0.0343 0.0764
Loa Loa (eye worm) hypothetical protein 0.0034 0.0343 0.0764
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0034 0.0343 0.0764
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0034 0.0343 0.0617
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0607 0.4544
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.1115 0.2006
Trichomonas vaginalis chromobox protein, putative 0.0075 0.1335 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0247 0.5559 1
Echinococcus multilocularis neuroligin 0.0034 0.0343 0.0764
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0034 0.0343 0.0764
Loa Loa (eye worm) hypothetical protein 0.0204 0.4492 1
Echinococcus granulosus chromobox protein 1 0.0075 0.1335 0.1335
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0448 0.0806
Onchocerca volvulus 0.0034 0.0343 0.1232
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0075 0.1333 0.1333
Echinococcus granulosus chromobox protein 1 0.0075 0.1335 0.1335
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0528 0.3959
Echinococcus granulosus transcription factor Dp 1 0.0043 0.0561 0.0561
Loa Loa (eye worm) hypothetical protein 0.0034 0.0343 0.0764
Echinococcus multilocularis acetylcholinesterase 0.0204 0.4492 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0448 0.0998
Loa Loa (eye worm) hypothetical protein 0.0039 0.0448 0.0998
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0204 0.4492 0.4492
Toxoplasma gondii ABC1 family protein 0.0039 0.0448 0.4019
Onchocerca volvulus 0.0034 0.0343 0.1232
Mycobacterium tuberculosis Conserved protein 0.0039 0.0448 0.0806
Echinococcus multilocularis chromobox protein 1 0.0075 0.1335 0.2972
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0448 0.3357
Brugia malayi hypothetical protein 0.0034 0.0343 0.0764
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1115 0.2482
Echinococcus granulosus acetylcholinesterase 0.0204 0.4492 0.4492
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0034 0.0343 0.0343
Echinococcus multilocularis chromobox protein 1 0.0075 0.1335 0.2972
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0075 0.1333 0.656
Loa Loa (eye worm) hypothetical protein 0.0204 0.4492 1
Brugia malayi Heterochromatin protein 1 0.0075 0.1335 0.2972
Brugia malayi Carboxylesterase family protein 0.0034 0.0343 0.0764
Echinococcus granulosus BC026374 protein S09 family 0.0034 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.0033 0.0306 0.0682
Echinococcus granulosus para nitrobenzyl esterase 0.0034 0.0343 0.0343
Loa Loa (eye worm) heterochromatin protein 1 0.0075 0.1335 0.2972
Mycobacterium tuberculosis Conserved protein 0.0039 0.0448 0.0806
Trichomonas vaginalis esterase, putative 0.0039 0.0448 0.3357
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0448 0.0448
Onchocerca volvulus 0.0039 0.0448 0.4724
Echinococcus granulosus neuroligin 0.0034 0.0343 0.0343
Trypanosoma brucei RNA helicase, putative 0.0103 0.2032 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.1115 0.2482
Brugia malayi Carboxylesterase family protein 0.0204 0.4492 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0343 0.0764
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0448 0.4019
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0448 0.4019
Loa Loa (eye worm) hypothetical protein 0.0042 0.0528 0.1176
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0448 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0448 0.0806
Loa Loa (eye worm) hypothetical protein 0.0039 0.0448 0.0998
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1115 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0448 0.0806
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1115 0.2482
Mycobacterium ulcerans lipase LipD 0.0039 0.0448 0.4019
Loa Loa (eye worm) hypothetical protein 0.0039 0.0448 0.0998
Leishmania major hypothetical protein, conserved 0.0039 0.0448 0.3362
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0448 0.3357
Brugia malayi beta-lactamase 0.0039 0.0448 0.0998
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1115 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0204 0.4492 1
Brugia malayi Carboxylesterase family protein 0.0204 0.4492 1
Echinococcus multilocularis transcription factor Dp 1 0.0043 0.0561 0.1248
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0075 0.1333 0.2967
Loa Loa (eye worm) hypothetical protein 0.0034 0.0343 0.0764
Echinococcus multilocularis carboxylesterase 5A 0.0204 0.4492 1
Mycobacterium leprae Probable lipase LipE 0.0039 0.0448 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0034 0.0343 0.0764
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0448 0.0806
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0448 0.0806
Loa Loa (eye worm) carboxylesterase 0.0034 0.0343 0.0764
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0034 0.0343 0.2571
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0448 0.0998
Brugia malayi Carboxylesterase family protein 0.0034 0.0343 0.0764
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0448 0.3362
Loa Loa (eye worm) hypothetical protein 0.0039 0.0448 0.0998
Brugia malayi Carboxylesterase family protein 0.0034 0.0343 0.0764
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0075 0.1333 1
Brugia malayi beta-lactamase family protein 0.0039 0.0448 0.0998
Mycobacterium tuberculosis Conserved protein 0.0039 0.0448 0.0806
Trichomonas vaginalis spcc417.12 protein, putative 0.0034 0.0343 0.2571
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.1115 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0343 0.0764
Onchocerca volvulus 0.0039 0.0448 0.4724
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0528 0.3959
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0448 0.3362
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0448 0.0806
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0204 0.4492 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0075 0.1333 0.2967
Brugia malayi chromobox protein homolog 3 0.0042 0.0528 0.1176
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0607 1
Brugia malayi beta-lactamase family protein 0.0039 0.0448 0.0998
Onchocerca volvulus 0.0039 0.0448 0.4724
Loa Loa (eye worm) carboxylesterase 0.0204 0.4492 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0034 0.0343 0.0764
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0448 0.3357
Schistosoma mansoni hypothetical protein 0.0103 0.2032 0.4523
Loa Loa (eye worm) hypothetical protein 0.0034 0.0343 0.0764
Mycobacterium ulcerans beta-lactamase 0.0039 0.0448 0.4019
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0228 0.1709
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0607 0.4544
Mycobacterium ulcerans hypothetical protein 0.0039 0.0448 0.4019
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0448 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0075 0.1333 0.2967
Schistosoma mansoni chromobox protein 0.0075 0.1335 0.2972
Schistosoma mansoni chromobox protein 0.0075 0.1335 0.2972
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1115 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0034 0.0343 0.0764
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0528 0.7399
Schistosoma mansoni acetylcholinesterase 0.0034 0.0343 0.0764
Echinococcus granulosus acetylcholinesterase 0.0204 0.4492 0.4492
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0034 0.0343 0.0617
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0448 0.2206
Brugia malayi Carboxylesterase family protein 0.0034 0.0343 0.0764
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0075 0.1333 1
Echinococcus multilocularis acetylcholinesterase 0.0204 0.4492 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0448 0.0998
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0448 0.0998
Loa Loa (eye worm) beta-lactamase 0.0039 0.0448 0.0998
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.1115 0.1115

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 10 ug ml-1 Antimalarial activity as schizonticidal activity after 48 hrs against chloroquine-sensitive Plasmodium falciparum 3D7 ChEMBL. 19041250

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.