Detailed information for compound 1944922

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.462 | Formula: C23H25N3O4
  • H donors: 2 H acceptors: 3 LogP: 1.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cnc2c(c1Nc1ccc(cc1)OCCCN1CCOCC1)cccc2
  • InChi: 1S/C23H25N3O4/c27-23(28)20-16-24-21-5-2-1-4-19(21)22(20)25-17-6-8-18(9-7-17)30-13-3-10-26-11-14-29-15-12-26/h1-2,4-9,16H,3,10-15H2,(H,24,25)(H,27,28)
  • InChiKey: CZCJYXVFKURHSB-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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.1586 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0038 0.0789
Onchocerca volvulus 0.0031 0.0082 0.045
Echinococcus granulosus lamin 0.0031 0.0082 0.0206
Trypanosoma cruzi metacaspase, putative 0.0031 0.008 0.1035
Schistosoma mansoni hypothetical protein 0.0042 0.0133 0.0249
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0133 0.034
Entamoeba histolytica hypothetical protein 0.0042 0.0133 0.0508
Echinococcus multilocularis flap endonuclease 1 0.003 0.0077 0.0192
Leishmania major hypothetical protein, conserved 0.0042 0.0133 0.2388
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0203 0.0921 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.003 0.0077 0.1677
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0133 0.0249
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0165 0.0739 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0133 0.0095
Plasmodium falciparum metacaspase-like protein 0.0031 0.008 1
Schistosoma mansoni lamin 0.0031 0.0082 0.0114
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0133 0.0095
Loa Loa (eye worm) hypothetical protein 0.0042 0.0133 0.1446
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0133 0.2388
Trypanosoma brucei Metacaspase-4 0.0031 0.008 0.1743
Loa Loa (eye worm) hypothetical protein 0.0103 0.0432 0.4696
Onchocerca volvulus 0.0031 0.0082 0.045
Entamoeba histolytica protein kinase domain containing protein 0.0103 0.0435 0.213
Loa Loa (eye worm) hypothetical protein 0.0042 0.0133 0.1446
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0103 0.0435 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0038 0.0789
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.008 0.0265
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0133 0.0095
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0103 0.0435 1
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0133 0.0095
Entamoeba histolytica hypothetical protein 0.0042 0.0133 0.0508
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0031 0.008 0.0741
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0103 0.0435 0.4724
Brugia malayi Cell death protein 3 precursor 0.0031 0.008 0.0741
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.1586 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0038 0.0789
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0133 0.0095
Echinococcus multilocularis lamin dm0 0.0031 0.0082 0.0206
Plasmodium falciparum metacaspase 1 0.0031 0.008 1
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0206 0.0936 1
Echinococcus multilocularis caspase 2 0.0031 0.008 0.02
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0133 0.0612
Mycobacterium ulcerans recombinase A 0.0125 0.0541 0.7176
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.008 0.0265
Loa Loa (eye worm) hypothetical protein 0.0042 0.0133 0.1446
Schistosoma mansoni flap endonuclease-1 0.0027 0.0062 0.0063
Entamoeba histolytica hypothetical protein 0.0103 0.0435 0.213
Echinococcus granulosus caspase 2 0.0031 0.008 0.02
Echinococcus granulosus caspase 8 0.0031 0.008 0.02
Echinococcus granulosus dna polymerase kappa 0.0022 0.0038 0.0093
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0038 0.0417
Brugia malayi Flap endonuclease-1 0.003 0.0077 0.0711
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.1586 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0133 0.0612
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0133 0.0612
Echinococcus granulosus lamin dm0 0.0031 0.0082 0.0206
Echinococcus granulosus microtubule associated protein 2 0.0799 0.3842 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0133 0.0339
Trypanosoma brucei recA bacterial DNA recombination protein, putative 0.0038 0.0117 0.2622
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0165 0.0739 0.1789
Entamoeba histolytica hypothetical protein 0.0042 0.0133 0.0508
Echinococcus granulosus dual specificity 0.0103 0.0435 0.1126
Trypanosoma brucei metacaspase 5, putative 0.0031 0.008 0.1743
Brugia malayi hypothetical protein 0.0042 0.0133 0.132
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0402 0.19 1
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.008 0.0265
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0082 0.0889
Loa Loa (eye worm) hypothetical protein 0.0042 0.0133 0.1446
Loa Loa (eye worm) hypothetical protein 0.0015 0.0003 0.003
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0165 0.0739 0.0703
Wolbachia endosymbiont of Brugia malayi recombinase A 0.0125 0.0541 0.5
Entamoeba histolytica hypothetical protein 0.0115 0.049 0.2425
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.008 0.0265
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0082 0.0767
Trypanosoma cruzi metacaspase 5, putative 0.0031 0.008 0.1035
Giardia lamblia Fructose-bisphosphate aldolase 0.0338 0.1586 0.8314
Echinococcus multilocularis dna polymerase eta 0.0022 0.0038 0.0093
Loa Loa (eye worm) flap endonuclease-1 0.003 0.0077 0.0832
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0133 0.034
Loa Loa (eye worm) beta-lactamase 0.0042 0.0133 0.1446
Trypanosoma cruzi metacaspase 5, putative 0.0031 0.008 0.1035
Loa Loa (eye worm) hypothetical protein 0.0042 0.0133 0.1446
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0082 0.0889
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0133 0.0095
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.1586 1
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0038 0.0789
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0133 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0079 0.0859
Echinococcus multilocularis dual specificity 0.0103 0.0435 0.1126
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0031 0.008 0.0108
Entamoeba histolytica protein kinase, putative 0.0103 0.0435 0.213
Leishmania major flap endonuclease-1 (FEN-1), putative 0.003 0.0077 0.0964
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0031 0.008 0.0265
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0031 0.008 0.02
Loa Loa (eye worm) hypothetical protein 0.0031 0.008 0.0863
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0103 0.0435 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.008 0.0863
Brugia malayi beta-lactamase family protein 0.0042 0.0133 0.1321
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0133 0.2989
Echinococcus granulosus caspase 0.0031 0.008 0.02
Schistosoma mansoni caspase-3 (C14 family) 0.0031 0.008 0.0108
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0038 0.0789
Giardia lamblia DNA repair protein RAD52 0.0402 0.19 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0038 0.0417
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.003 0.0077 0.0964
Schistosoma mansoni lamin 0.0031 0.0082 0.0114
Mycobacterium leprae RECA PROTEIN (RECOMBINASE A) [CONTAINS: Mle RECA INTEIN]. 0.0125 0.0541 0.1204
Mycobacterium tuberculosis Conserved protein 0.0042 0.0133 0.0095
Trypanosoma brucei metacaspase MCA2 0.0031 0.008 0.1743
Trichomonas vaginalis esterase, putative 0.0042 0.0133 0.0612
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.008 0.0265
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.0435 0.1043
Mycobacterium ulcerans lipase LipD 0.0042 0.0133 0.1353
Entamoeba histolytica Flap nuclease, putative 0.003 0.0077 0.0205
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0031 0.008 0.02
Leishmania major metacaspase, putative 0.0031 0.008 0.1035
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0103 0.0435 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0031 0.008 0.0265
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0338 0.1586 0.8314
Onchocerca volvulus 0.0042 0.0133 1
Entamoeba histolytica hypothetical protein 0.0042 0.0133 0.0508
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0038 0.0093
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0031 0.008 0.0265
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.008 0.0265
Mycobacterium leprae Conserved hypothetical protein 0.0733 0.3518 1
Echinococcus granulosus flap endonuclease 1 0.003 0.0077 0.0192
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.1586 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0038 0.0093
Trypanosoma brucei unspecified product 0.0022 0.0038 0.0789
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0133 0.1446
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.1586 1
Echinococcus granulosus dna polymerase eta 0.0022 0.0038 0.0093
Echinococcus multilocularis caspase 0.0031 0.008 0.02
Schistosoma mansoni caspase-7 (C14 family) 0.0031 0.008 0.0108
Mycobacterium tuberculosis Conserved protein 0.0042 0.0133 0.0095
Entamoeba histolytica protein kinase, putative 0.0103 0.0435 0.213
Toxoplasma gondii ABC1 family protein 0.0042 0.0133 0.0681
Onchocerca volvulus 0.0042 0.0133 1
Echinococcus granulosus intermediate filament protein 0.0031 0.0082 0.0206
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0115 0.049 0.2425
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0031 0.008 0.0265
Loa Loa (eye worm) hypothetical protein 0.0042 0.0133 0.1446
Trypanosoma cruzi metacaspase, putative 0.0031 0.008 0.1035
Onchocerca volvulus 0.0042 0.0133 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0038 0.0789
Schistosoma mansoni intermediate filament proteins 0.0031 0.0082 0.0114
Trypanosoma brucei metacaspase MCA3 0.0031 0.008 0.1743
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0133 0.1353
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0133 0.0612
Schistosoma mansoni caspase-7 (C14 family) 0.0031 0.008 0.0108
Giardia lamblia Flap structure-specific endonuclease 0.003 0.0077 0.0205
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.1586 1
Brugia malayi beta-lactamase family protein 0.0042 0.0133 0.1321
Trichomonas vaginalis flap endonuclease-1, putative 0.003 0.0077 0.0247
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0031 0.008 0.0265
Echinococcus multilocularis traf and tnf receptor associated protein 0.0206 0.0936 0.2431
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0038 0.0789
Trypanosoma brucei metacaspase 0.0031 0.008 0.1743
Plasmodium vivax metacaspase 1, putative 0.0031 0.008 0.0502
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0011 0.0119
Mycobacterium tuberculosis Conserved protein 0.0042 0.0133 0.0095
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0031 0.008 0.0034
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0133 0.0249
Echinococcus granulosus traf and tnf receptor associated protein 0.0206 0.0936 0.2431
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0031 0.008 0.0265
Schistosoma mansoni microtubule-associated protein tau 0.0799 0.3842 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0133 0.1353
Trypanosoma cruzi DNA repair protein, putative 0.0038 0.0117 0.199
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0038 0.0297
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0133 0.1321
Chlamydia trachomatis recombinase RecA 0.0125 0.0541 0.5
Toxoplasma gondii endonuclease/exonuclease/phosphatase family protein 0.02 0.0907 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0432 0.4696
Plasmodium vivax hypothetical protein, conserved 0.0031 0.008 0.0502
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0038 0.0789
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0038 0.0789
Trypanosoma cruzi DNA repair protein, putative 0.0038 0.0117 0.199
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0038 0.0789
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0338 0.1586 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0038 0.0789
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0038 0.0297
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0031 0.008 0.0034
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0031 0.008 0.0265
Mycobacterium ulcerans hypothetical protein 0.0042 0.0133 0.1353
Trypanosoma cruzi metacaspase, putative 0.0031 0.008 0.1035
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0266 0.1233 0.12
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0038 0.0789
Echinococcus multilocularis lamin 0.0031 0.0082 0.0206
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0038 0.0789
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0133 0.0612
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0031 0.008 0.0034
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0038 0.0093
Echinococcus multilocularis caspase 8 0.0031 0.008 0.02
Brugia malayi intermediate filament protein 0.0031 0.0082 0.0767
Mycobacterium ulcerans beta-lactamase 0.0042 0.0133 0.1353
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0133 0.0249
Brugia malayi Protein kinase domain containing protein 0.0103 0.0435 0.4585
Brugia malayi beta-lactamase 0.0042 0.0133 0.1321
Treponema pallidum fructose-bisphosphate aldolase 0.0338 0.1586 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0338 0.1586 0.8314
Echinococcus multilocularis microtubule associated protein 2 0.0799 0.3842 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0031 0.008 0.0265
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0133 0.0339
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0133 0.2388
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0038 0.0789
Echinococcus multilocularis musashi 0.0031 0.0082 0.0206
Loa Loa (eye worm) hypothetical protein 0.0031 0.0082 0.0889
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.1931 0.9388 0.9386
Trypanosoma cruzi metacaspase, putative 0.0031 0.008 0.1035
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0133 0.0095
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0031 0.008 0.0265

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 uM Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay ChEMBL. 26318054
Inhibition (ADMET) = 11.28 % Cytotoxicity against mouse RAW264.7 cells assessed as inhibition of cell viability at 50 uM incubated for 48 hrs at 37 degC by MTT assay relative to control ChEMBL. 26318054
MIC (functional) = 30.68 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition incubated for 7 days by microplate alamar blue assay ChEMBL. 26318054

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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