Detailed information for compound 223854

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.387 | Formula: C22H17N3O5
  • H donors: 1 H acceptors: 5 LogP: 0.68 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)C#N)OC
  • InChi: 1S/C22H17N3O5/c1-3-22(28)16-7-18-19-14(9-25(18)20(26)15(16)10-30-21(22)27)13(8-23)12-6-11(29-2)4-5-17(12)24-19/h4-7,28H,3,9-10H2,1-2H3/t22-/m0/s1
  • InChiKey: GQZZNTHTFLEHKH-QFIPXVFZSA-N  

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 granulosus Basic leucine zipper bZIP transcription 0.0053 0.0446 0.0887
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0113 0.0122
Toxoplasma gondii acyltransferase domain-containing protein 0.0233 0.44 1
Echinococcus granulosus Msx-like 0.0223 0.419 0.9515
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0233 0.44 0.5
Schistosoma mansoni alpha-glucosidase 0.0148 0.2522 0.5732
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0062 0.014
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0233 0.44 0.5
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0233 0.44 0.5
Schistosoma mansoni polycystin 1-related 0.0043 0.0219 0.0498
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0233 0.44 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0171 0.3047 0.6926
Loa Loa (eye worm) hypothetical protein 0.0048 0.0335 0.0761
Toxoplasma gondii acyltransferase domain-containing protein 0.0233 0.44 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0113 0.0122
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0113 0.0119
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0233 0.44 1
Entamoeba histolytica hypothetical protein 0.0053 0.0446 1
Schistosoma mansoni hypothetical protein 0.0164 0.2874 0.6532
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0113 0.0122
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0113 0.0119
Schistosoma mansoni transcription factor LCR-F1 0.0053 0.0446 0.1014
Echinococcus multilocularis homeobox 0.0223 0.419 0.9515
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0113 0.0122
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0062 0.014
Echinococcus multilocularis lysosomal alpha glucosidase 0.0171 0.3047 0.6882
Brugia malayi Glycosyl hydrolases family 31 protein 0.0171 0.3047 0.6926
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0335 0.0761
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0113 0.0119
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0113 0.0122
Trypanosoma brucei glucosidase, putative 0.0038 0.0113 0.0119
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0233 0.44 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0113 0.0122
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0335 0.0761
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0113 0.0257
Entamoeba histolytica hypothetical protein 0.0053 0.0446 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0062 0.014
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0233 0.44 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0113 0.1341
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0233 0.44 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0113 0.0122
Schistosoma mansoni alpha-glucosidase 0.0148 0.2522 0.5732
Trichomonas vaginalis set domain proteins, putative 0.0229 0.4306 1
Onchocerca volvulus 0.0229 0.4306 1
Echinococcus multilocularis geminin 0.0164 0.2874 0.6483
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0335 0.0761
Entamoeba histolytica hypothetical protein 0.0053 0.0446 1
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0233 0.44 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.44 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0062 0.014
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.3695 0.8398
Loa Loa (eye worm) hypothetical protein 0.0223 0.419 0.9522
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0233 0.44 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0171 0.3047 0.6882
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0113 0.1341
Schistosoma mansoni alpha glucosidase 0.0038 0.0113 0.0257
Brugia malayi Acyltransferase family protein 0.0233 0.44 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0053 0.0446 0.0887
Schistosoma mansoni hypothetical protein 0.0164 0.2874 0.6532
Echinococcus granulosus lysosomal alpha glucosidase 0.0171 0.3047 0.6882
Loa Loa (eye worm) acyltransferase 0.0233 0.44 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.44 1
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0233 0.44 1
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0113 0.0119
Entamoeba histolytica hypothetical protein 0.0053 0.0446 1
Brugia malayi Pre-SET motif family protein 0.0201 0.3695 0.8398
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0113 0.0122
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.0062 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0113 0.0257
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0113 0.0119
Schistosoma mansoni transcription factor 0.0223 0.419 0.9522
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0233 0.44 1
Treponema pallidum lysophosphatidic acid acyltransferase 0.0233 0.44 0.5
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0233 0.44 1
Echinococcus granulosus geminin 0.0164 0.2874 0.6483
Brugia malayi hypothetical protein 0.0053 0.0446 0.1014
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0233 0.44 1
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.0233 0.44 1
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0233 0.44 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0113 0.0122
Schistosoma mansoni hypothetical protein 0.0053 0.0446 0.1014
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0233 0.44 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.66 uM In vitro cytotoxic activity against human non small cell lung carcinoma H460 cell line ChEMBL. 11052801
IC50 (functional) = 0.66 uM Cytotoxicity against human H460 cells ChEMBL. 18434153
IC50 (functional) = 0.66 uM In vitro cytotoxic activity against human non small cell lung carcinoma H460 cell line ChEMBL. 11052801
IC50 (functional) = 0.66 uM Cytotoxicity against human H460 cells ChEMBL. 18434153

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11052801

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

No external resources registered for this compound

Bibliographic References

2 literature references were collected for this gene.

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