Detailed information for compound 955534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.393 | Formula: C21H19N3O4
  • H donors: 1 H acceptors: 4 LogP: 3.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nnc(c2c1n1cc(C)cc(c1c2C(=O)OC)C)O
  • InChi: 1S/C21H19N3O4/c1-11-9-12(2)18-16(21(26)28-4)15-19(24(18)10-11)17(22-23-20(15)25)13-5-7-14(27-3)8-6-13/h5-10H,1-4H3,(H,23,25)
  • InChiKey: JOFMSYIIIDMHPY-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
Schistosoma mansoni cathepsin D (A01 family) 0.0104 0.104 0.2604
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0093 0.0834 0.2089
Echinococcus multilocularis sterol regulatory element binding protein 0.011 0.1144 0.1273
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0125 0.1422 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1675 0.1471
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.008 0.059 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0267 0.3993 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.0021 0.0053
Loa Loa (eye worm) POT family protein 0.0199 0.2755 0.2577
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0267 0.3993 0.4443
Schistosoma mansoni patched 1 0.011 0.1144 0.2864
Echinococcus granulosus caspase 2 0.006 0.0239 0.0266
Schistosoma mansoni neprilysin 0.0048 0.0021 0.0053
Echinococcus multilocularis protein patched 0.011 0.1144 0.1273
Schistosoma mansoni hypothetical protein 0.0048 0.0021 0.0053
Mycobacterium leprae probable zinc metalloprotease 0.0184 0.2488 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0125 0.1422 1
Echinococcus multilocularis endothelin converting enzyme 1 0.0184 0.2488 0.2768
Loa Loa (eye worm) hypothetical protein 0.006 0.0243 0.0004
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0093 0.0834 0.2089
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0184 0.2488 0.623
Loa Loa (eye worm) hypothetical protein 0.0136 0.1617 0.1412
Loa Loa (eye worm) hypothetical protein 0.0136 0.1617 0.1412
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0093 0.0834 0.2089
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0048 0.0021 0.0053
Brugia malayi Ets-domain containing protein 0.0071 0.0429 0.0194
Brugia malayi Fli-1 protein 0.0214 0.3032 0.2862
Loa Loa (eye worm) hypothetical protein 0.0267 0.3993 0.3846
Schistosoma mansoni hypothetical protein 0.0048 0.0021 0.0053
Schistosoma mansoni hypothetical protein 0.0048 0.0021 0.0053
Brugia malayi Ets-domain containing protein 0.0071 0.0429 0.0194
Loa Loa (eye worm) hypothetical protein 0.0139 0.1675 0.1471
Loa Loa (eye worm) hypothetical protein 0.0139 0.1675 0.1471
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0543 0.8988 1
Schistosoma mansoni cathepsin D (A01 family) 0.0104 0.104 0.2604
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0184 0.2488 1
Schistosoma mansoni hypothetical protein 0.0048 0.0021 0.0053
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0267 0.3993 0.5
Schistosoma mansoni neprilysin-2 (M13 family) 0.0093 0.0834 0.2089
Echinococcus granulosus sterol regulatory element binding protein 0.011 0.1144 0.1273
Echinococcus multilocularis nmda type glutamate receptor 0.0111 0.1153 0.1282
Loa Loa (eye worm) hypothetical protein 0.0139 0.1675 0.1471
Plasmodium vivax aspartyl protease, putative 0.0091 0.0799 0.5
Loa Loa (eye worm) hypothetical protein 0.0184 0.2488 0.2304
Echinococcus granulosus endothelin converting enzyme 1 0.0184 0.2488 0.2768
Plasmodium falciparum plasmepsin X 0.0091 0.0799 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0136 0.1617 0.1412
Plasmodium vivax aspartyl protease, putative 0.0091 0.0799 0.5
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0184 0.2488 0.2304
Loa Loa (eye worm) fli-1 protein 0.0214 0.3032 0.2862
Loa Loa (eye worm) hypothetical protein 0.0184 0.2488 0.2304
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0125 0.1422 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0093 0.0834 0.2089
Brugia malayi POT family protein 0.0199 0.2755 0.2577
Toxoplasma gondii peptidase family M13 protein 0.0184 0.2488 1
Echinococcus granulosus Niemann Pick C1 protein 0.011 0.1144 0.1273
Loa Loa (eye worm) hypothetical protein 0.011 0.1144 0.0927
Schistosoma mansoni niemann-pick C1 (NPC1) 0.011 0.1144 0.2864
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.011 0.1144 0.0927
Echinococcus multilocularis GA binding protein alpha chain 0.0071 0.0429 0.0477
Loa Loa (eye worm) hypothetical protein 0.0184 0.2488 0.2304
Loa Loa (eye worm) peptidase family M13 containing protein 0.0136 0.1617 0.1412
Schistosoma mansoni caspase-7 (C14 family) 0.006 0.0239 0.0598
Loa Loa (eye worm) hypothetical protein 0.0136 0.1617 0.1412
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0267 0.3993 0.4443
Plasmodium falciparum plasmepsin IX 0.0091 0.0799 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.1617 0.1412
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0267 0.3993 0.3846
Onchocerca volvulus 0.0091 0.0804 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0267 0.3993 1
Echinococcus granulosus tm gpcr rhodopsin 0.0543 0.8988 1
Schistosoma mansoni gabp alpha 0.0071 0.0429 0.1074
Brugia malayi Peptidase family M13 containing protein 0.0184 0.2488 0.2304
Brugia malayi CHE-14 protein 0.011 0.1144 0.0927
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0111 0.1153 0.1282
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0267 0.3993 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.1675 0.1471
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0267 0.3993 0.5
Echinococcus multilocularis protein dispatched 1 0.011 0.1144 0.1273
Chlamydia trachomatis glutamine binding protein 0.008 0.059 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.008 0.059 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0599 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.0804 0.0579
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.008 0.059 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0111 0.1153 0.1282
Echinococcus multilocularis Niemann Pick C1 protein 0.011 0.1144 0.1273
Schistosoma mansoni ets-related 0.0214 0.3032 0.7594
Echinococcus granulosus Protein patched homolog 1 0.011 0.1144 0.1273
Echinococcus multilocularis caspase 2 0.006 0.0239 0.0266
Mycobacterium ulcerans zinc metalloprotease 0.0184 0.2488 0.5576
Echinococcus granulosus GA binding protein alpha chain 0.0071 0.0429 0.0477
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0267 0.3993 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0125 0.1422 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0071 0.0429 0.0194
Schistosoma mansoni hypothetical protein 0.0048 0.0021 0.0053
Loa Loa (eye worm) hypothetical protein 0.0139 0.1675 0.1471

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 7 % Growth inhibition of human HL-60(TB) cells at 10'-5 M after 48 hrs by SRB assay ChEMBL. 25462232

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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