Detailed information for compound 1718242

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.81 | Formula: C17H19ClN4O5
  • H donors: 4 H acceptors: 4 LogP: 1.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1Cl)NC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C17H19ClN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-5-3-2-4-10(11)18/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14+/m0/s1
  • InChiKey: NGRLUSZMVSUMTL-BFHYXJOUSA-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
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0733 0.0733
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0102 0.0102
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Schistosoma mansoni hypothetical protein 0.0034 0.0192 0.0225
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0102 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0102 0.2658
Loa Loa (eye worm) hypothetical protein 0.0083 0.0504 0.3428
Onchocerca volvulus 0.0005 0.0004 0.0024
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0102 0.5
Schistosoma mansoni ap endonuclease 0.002 0.0102 0.012
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0063 0.0374 0.1007
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.035 0.934
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0222 0.0261
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Echinococcus granulosus Niemann Pick C1 protein 0.0083 0.0504 0.0592
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Onchocerca volvulus 0.0005 0.0004 0.0024
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.02 0.0657
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0063 0.0374 0.1007
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0733 0.0861
Schistosoma mansoni cpg binding protein 0.0033 0.0182 0.0215
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0063 0.0374 0.1007
Brugia malayi Patched related family protein 4 0.0005 0.0004 0.0024
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0044 0.0251 0.1709
Onchocerca volvulus Protein patched homolog 0.0005 0.0004 0.0024
Loa Loa (eye worm) histone methyltransferase 0.001 0.0033 0.0225
Toxoplasma gondii exonuclease III APE 0.002 0.0102 0.2658
Schistosoma mansoni hypothetical protein 0.0039 0.0222 0.0261
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0102 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0063 0.0374 1
Brugia malayi hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Brugia malayi hypothetical protein 0.0005 0.0004 0.0024
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0442 0.2806 1
Schistosoma mansoni ap endonuclease 0.002 0.0102 0.012
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0102 0.0695
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0021 0.0025
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0222 0.0261
Brugia malayi Pax transcription factor protein 2 0.0234 0.147 1
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Schistosoma mansoni hypothetical protein 0.0444 0.2817 0.3312
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0021 0.0025
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0102 0.5
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Echinococcus granulosus cpg binding protein 0.0033 0.0182 0.0215
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0442 0.2806 1
Schistosoma mansoni cpg binding protein 0.0033 0.0182 0.0215
Mycobacterium ulcerans L-lysine aminotransferase 0.0063 0.0374 0.1007
Echinococcus multilocularis sterol regulatory element binding protein 0.0036 0.02 0.02
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0083 0.0504 1
Echinococcus multilocularis Aminotransferase class III 0.0063 0.0374 0.0374
Loa Loa (eye worm) patched family protein 0.0005 0.0004 0.0024
Onchocerca volvulus 0.0005 0.0004 0.0024
Brugia malayi protein C24B5.3 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Onchocerca volvulus 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0063 0.0374 0.1007
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Onchocerca volvulus 0.0005 0.0004 0.0024
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0102 0.2658
Echinococcus multilocularis expressed conserved protein 0.0078 0.0472 0.0472
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0036 0.02 0.136
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) patched family protein 0.0005 0.0004 0.0024
Entamoeba histolytica hypothetical protein 0.0039 0.0222 0.2973
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Brugia malayi CHE-14 protein 0.0036 0.02 0.136
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0084 0.0512 0.0602
Echinococcus granulosus sterol regulatory element binding protein 0.0036 0.02 0.0235
Onchocerca volvulus 0.0005 0.0004 0.0024
Brugia malayi Patched related family protein 10 0.0005 0.0004 0.0024
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0063 0.0374 0.044
Brugia malayi hypothetical protein 0.0039 0.0222 0.1507
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.0395 0.0465
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0102 0.0307
Onchocerca volvulus 0.0031 0.0171 0.1164
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0063 0.0374 0.1007
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0063 0.0374 0.1007
Brugia malayi Patched related family protein 12 0.0005 0.0004 0.0024
Echinococcus multilocularis ornithine aminotransferase 0.0063 0.0374 0.0374
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Echinococcus multilocularis ornithine aminotransferase 0.0063 0.0374 0.0374
Echinococcus multilocularis protein patched 0.0036 0.02 0.02
Plasmodium falciparum ornithine aminotransferase 0.0063 0.0374 1
Schistosoma mansoni hypothetical protein 0.0034 0.0192 0.0225
Schistosoma mansoni hypothetical protein 0.0034 0.0192 0.0225
Echinococcus granulosus microtubule associated protein 2 0.1332 0.8506 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0171 0.1164
Brugia malayi hypothetical protein 0.0005 0.0004 0.0024
Echinococcus multilocularis protein dispatched 1 0.0041 0.0232 0.0232
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0063 0.0374 0.2546
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0442 0.2806 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0063 0.0374 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0442 0.2806 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0021 0.0021
Echinococcus multilocularis Niemann Pick C1 protein 0.0083 0.0504 0.0504
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Mycobacterium tuberculosis Probable aminotransferase 0.0442 0.2806 1
Entamoeba histolytica hypothetical protein 0.0039 0.0222 0.2973
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Onchocerca volvulus Protein patched homolog 0.0005 0.0004 0.0024
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Echinococcus granulosus expressed conserved protein 0.0078 0.0472 0.0554
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0102 0.012
Brugia malayi protein C24B5.3 0.0005 0.0004 0.0024
Schistosoma mansoni cpg binding protein 0.0031 0.0171 0.0201
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0063 0.0374 0.5
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Echinococcus multilocularis dnaJ subfamily B 0.0444 0.2817 0.2817
Loa Loa (eye worm) patched family protein 0.0005 0.0004 0.0024
Brugia malayi Niemann-Pick C1 protein precursor 0.0083 0.0504 0.3428
Entamoeba histolytica hypothetical protein 0.0039 0.0222 0.2973
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0063 0.0374 0.1007
Brugia malayi CXXC zinc finger family protein 0.0031 0.0171 0.1164
Onchocerca volvulus 0.0234 0.147 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0102 0.0695
Brugia malayi hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0063 0.0374 0.1007
Echinococcus granulosus ornithine aminotransferase 0.0063 0.0374 0.044
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0033 0.0039
Echinococcus granulosus Aminotransferase class III 0.0063 0.0374 0.044
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0021 0.0025
Loa Loa (eye worm) pax transcription factor protein 2 0.0234 0.147 1
Onchocerca volvulus 0.0005 0.0004 0.0024
Brugia malayi Patched protein homolog 1 0.0005 0.0004 0.0024
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0102 0.5
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Echinococcus granulosus Protein patched homolog 1 0.0036 0.02 0.0235
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0021 0.0021
Entamoeba histolytica hypothetical protein 0.0039 0.0222 0.2973
Loa Loa (eye worm) patched family protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Schistosoma mansoni microtubule-associated protein tau 0.1332 0.8506 1
Echinococcus granulosus dnaJ subfamily B 0.0444 0.2817 0.3312
Loa Loa (eye worm) hypothetical protein 0.0036 0.02 0.136
Mycobacterium ulcerans hypothetical protein 0.0442 0.2806 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0063 0.0374 1
Mycobacterium ulcerans acetylornithine aminotransferase 0.0063 0.0374 0.1007
Echinococcus multilocularis cpg binding protein 0.0033 0.0182 0.0182
Brugia malayi Myosin head containing protein 0.0005 0.0004 0.0024
Schistosoma mansoni hypothetical protein 0.0034 0.0192 0.0225
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0102 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0102 0.0307
Schistosoma mansoni patched 1 0.0036 0.02 0.0235
Echinococcus multilocularis microtubule associated protein 2 0.1332 0.8506 0.8506
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0032 0.022
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Brugia malayi Patched family protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0005 0.0004 0.0024
Loa Loa (eye worm) patched family protein 0.0005 0.0004 0.0024

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 100 uM Antimalarial activity against erythrocytic stages of Plasmodium falciparum 3D7 infected in human O positive RBC after 48 hrs by SYBR-green assay ChEMBL. 23240776
Ki (binding) = 52 uM Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay ChEMBL. 23240776

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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