Detailed information for compound 1147278

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.264 | Formula: C19H17Cl2N3O
  • H donors: 0 H acceptors: 3 LogP: 4.88 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)CC(=O)c1nnn(c1)Cc1cc(C)cc(c1)C
  • InChi: 1S/C19H17Cl2N3O/c1-12-5-13(2)7-14(6-12)10-24-11-18(22-23-24)19(25)8-15-3-4-16(20)9-17(15)21/h3-7,9,11H,8,10H2,1-2H3
  • InChiKey: MDTHAELNZMSCFX-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 conserved hypothetical protein 0.0282 0.1625 0.864
Onchocerca volvulus 0.0075 0.0351 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0046 0.0172 0.0211
Echinococcus multilocularis Niemann Pick C1 protein 0.0282 0.1625 0.1625
Entamoeba histolytica hypothetical protein 0.0038 0.0123 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0351 0.0855
Echinococcus multilocularis protein dispatched 1 0.0282 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.0102 0.0519 0.1264
Schistosoma mansoni hypothetical protein 0.0035 0.0108 0.0262
Plasmodium vivax hypothetical protein, conserved 0.0075 0.0351 0.5
Mycobacterium leprae probable zinc metalloprotease 0.0135 0.0721 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0685 0.4103 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0321 0.1867 1
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0041 0.0144 0.0352
Loa Loa (eye worm) hypothetical protein 0.0135 0.0721 0.1757
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0033 0.0093 0.0227
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0046 0.0172 0.042
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0321 0.1867 1
Brugia malayi beta-lactamase 0.0075 0.0351 0.0855
Schistosoma mansoni endothelin-converting enzyme-related 0.0033 0.0093 0.0227
Loa Loa (eye worm) hypothetical protein 0.01 0.0504 0.1229
Trypanosoma cruzi hypothetical protein, conserved 0.0075 0.0351 0.0656
Brugia malayi hypothetical protein 0.0038 0.0123 0.03
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0135 0.0721 0.1757
Brugia malayi Peptidase family M13 containing protein 0.0135 0.0721 0.1757
Schistosoma mansoni neprilysin-2 (M13 family) 0.0068 0.031 0.0755
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0068 0.031 0.0755
Brugia malayi peptidase family M13 containing protein 0.0033 0.0093 0.0227
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0046 0.0172 0.0211
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0135 0.0721 0.1493
Schistosoma mansoni hypothetical protein 0.0035 0.0108 0.0262
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0046 0.0172 0.0211
Leishmania major hypothetical protein, conserved 0.0075 0.0351 0.0656
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0685 0.4103 1
Echinococcus multilocularis expressed protein 0.0033 0.0092 0.0092
Schistosoma mansoni hypothetical protein 0.0343 0.2004 0.4883
Loa Loa (eye worm) hypothetical protein 0.0046 0.0172 0.042
Loa Loa (eye worm) hypothetical protein 0.0102 0.0519 0.1264
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0033 0.0093 0.0227
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0033 0.0092 0.0225
Loa Loa (eye worm) hypothetical protein 0.0056 0.0235 0.0573
Echinococcus granulosus Niemann Pick C1 protein 0.0282 0.1625 0.3961
Loa Loa (eye worm) hypothetical protein 0.0102 0.0519 0.1264
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0235 0.0573
Echinococcus multilocularis beta LACTamase domain containing family member 0.0075 0.0351 0.0351
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0075 0.0351 0.0855
Toxoplasma gondii peptidase family M13 protein 0.0135 0.0721 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0519 0.1264
Entamoeba histolytica hypothetical protein 0.0038 0.0123 1
Schistosoma mansoni hypothetical protein 0.0035 0.0108 0.0262
Brugia malayi beta-lactamase family protein 0.0075 0.0351 0.0855
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0046 0.0172 0.0211
Schistosoma mansoni hypothetical protein 0.0038 0.0126 0.0308
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0282 0.1625 0.3961
Onchocerca volvulus 0.0075 0.0351 1
Brugia malayi beta-lactamase family protein 0.0075 0.0351 0.0855
Loa Loa (eye worm) hypothetical protein 0.0102 0.0519 0.1264
Trichomonas vaginalis D-aminoacylase, putative 0.0075 0.0351 0.148
Brugia malayi MH2 domain containing protein 0.0123 0.0646 0.1575
Schistosoma mansoni hypothetical protein 0.0035 0.0108 0.0262
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0235 0.0573
Loa Loa (eye worm) hypothetical protein 0.0135 0.0721 0.1757
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0092 0.0027
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0478 0.2829 1
Echinococcus granulosus expressed protein 0.0033 0.0092 0.0225
Onchocerca volvulus 0.0075 0.0351 1
Loa Loa (eye worm) hypothetical protein 0.01 0.0504 0.1229
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0135 0.0721 0.1757
Trichomonas vaginalis esterase, putative 0.0075 0.0351 0.148
Trichomonas vaginalis D-aminoacylase, putative 0.0075 0.0351 0.148
Echinococcus granulosus sterol regulatory element binding protein 0.0282 0.1625 0.3961
Echinococcus granulosus Protein patched homolog 1 0.0282 0.1625 0.3961
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0123 0.03
Loa Loa (eye worm) hypothetical protein 0.0685 0.4103 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0075 0.0351 0.0855
Trichomonas vaginalis penicillin-binding protein, putative 0.0075 0.0351 0.148
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0685 0.4103 1
Trichomonas vaginalis rotamase, putative 0.0033 0.0092 0.0027
Schistosoma mansoni rotamase 0.0033 0.0092 0.0225
Echinococcus multilocularis lysosomal protective protein 0.0046 0.0172 0.0172
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0282 0.1625 0.3961
Schistosoma mansoni neprilysin 0.0035 0.0108 0.0262
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0235 0.0573
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0685 0.4103 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0351 0.0855
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0046 0.0172 0.0211
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0068 0.031 0.0755
Loa Loa (eye worm) hypothetical protein 0.0282 0.1625 0.3961
Toxoplasma gondii ABC1 family protein 0.0075 0.0351 0.4159
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0033 0.0092 0.0225
Echinococcus multilocularis geminin 0.0343 0.2004 0.2004
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0046 0.0172 0.0211
Echinococcus multilocularis endothelin converting enzyme 1 0.0135 0.0721 0.0721
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0033 0.0093 0.0227
Echinococcus multilocularis sterol regulatory element binding protein 0.0282 0.1625 0.1625
Echinococcus multilocularis protein patched 0.0282 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.01 0.0504 0.1229
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0033 0.0093 0.0227
Loa Loa (eye worm) peptidase family M13 containing protein 0.01 0.0504 0.1229
Loa Loa (eye worm) zinc metallopeptidase 4 0.0033 0.0093 0.0227
Loa Loa (eye worm) hypothetical protein 0.0038 0.0126 0.0308
Brugia malayi CHE-14 protein 0.0282 0.1625 0.3961
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0046 0.0172 0.0211
Echinococcus granulosus geminin 0.0343 0.2004 0.4883
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0685 0.4103 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.0721 0.1757
Trypanosoma brucei hypothetical protein, conserved 0.0075 0.0351 0.0656
Loa Loa (eye worm) hypothetical protein 0.0075 0.0351 0.0855
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0075 0.0351 0.0855
Entamoeba histolytica hypothetical protein 0.0038 0.0123 1
Schistosoma mansoni hypothetical protein 0.0035 0.0108 0.0262
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0123 0.0123
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0068 0.031 0.0755
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0685 0.4103 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0126 0.0308
Loa Loa (eye worm) hypothetical protein 0.01 0.0504 0.1229
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0123 0.03
Loa Loa (eye worm) hypothetical protein 0.0067 0.0302 0.0737
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0685 0.4103 1
Onchocerca volvulus 0.0067 0.0302 0.7274
Schistosoma mansoni patched 1 0.0282 0.1625 0.3961
Mycobacterium ulcerans zinc metalloprotease 0.0135 0.0721 0.0986
Loa Loa (eye worm) hypothetical protein 0.0075 0.0351 0.0855
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0035 0.0108 0.0262
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0075 0.0351 0.0855
Schistosoma mansoni hypothetical protein 0.0343 0.2004 0.4883
Loa Loa (eye worm) hypothetical protein 0.0102 0.0519 0.1264
Echinococcus granulosus beta LACTamase domain containing family member 0.0075 0.0351 0.0855
Schistosoma mansoni hypothetical protein 0.0038 0.0123 0.03
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.0646 0.1575
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0041 0.0144 0.0144
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0685 0.4103 0.4103
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0046 0.0172 0.042
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0685 0.4103 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0351 0.0855
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0321 0.1867 1
Echinococcus granulosus endothelin converting enzyme 1 0.0135 0.0721 0.1757
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0068 0.031 0.0755
Loa Loa (eye worm) hypothetical protein 0.0075 0.0351 0.0855
Echinococcus granulosus lysosomal protective protein 0.0046 0.0172 0.042
Loa Loa (eye worm) beta-lactamase 0.0075 0.0351 0.0855
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.0646 0.1575
Entamoeba histolytica hypothetical protein 0.0038 0.0123 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0075 0.0351 0.148
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0046 0.0172 0.0211
Trypanosoma cruzi hypothetical protein, conserved 0.0075 0.0351 0.0656
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0046 0.0172 0.042
Loa Loa (eye worm) peptidase family M13 containing protein 0.01 0.0504 0.1229
Trichomonas vaginalis D-aminoacylase, putative 0.0075 0.0351 0.148
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0321 0.1867 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0033 0.0093 0.0227
Schistosoma mansoni hypothetical protein 0.0035 0.0108 0.0262

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21 using trans-2-dodecenoyl-Coenzyme A as substrate at 10 uM by spectrophotometry ChEMBL. 21944473
MIC (functional) = 267.2 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by twofold dilution method ChEMBL. 21944473

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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