Detailed information for compound 1067629

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.443 | Formula: C20H23N7O
  • H donors: 2 H acceptors: 2 LogP: 3.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: [N-]=[N+]=NCCNc1c2cccc(c2nc2c1cccc2)C(=O)NCCN(C)C
  • InChi: 1S/C20H23N7O/c1-27(2)13-12-23-20(28)16-8-5-7-15-18(22-10-11-24-26-21)14-6-3-4-9-17(14)25-19(15)16/h3-9H,10-13H2,1-2H3,(H,22,25)(H,23,28)
  • InChiKey: XYBDMPIMAHDKPZ-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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.2534 0.2008
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.3346 0.3285
Schistosoma mansoni kinase 0.0046 0.2738 0.1853
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0658 0.5
Giardia lamblia Kinase, PLK 0.0091 0.6919 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0658 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.0658 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.6919 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.6919 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0658 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1786 0.1208
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2534 0.1456
Loa Loa (eye worm) hypothetical protein 0.0024 0.0658 0.0572
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0091 0.6919 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0658 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0091 0.6919 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0091 0.139
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.3346 0.2877
Loa Loa (eye worm) hypothetical protein 0.0024 0.0658 0.0572
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0658 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0091 0.6919 0.6701
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.6919 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0091 0.6919 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0658 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.6919 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0658 1
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.6919 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.3346 0.3285
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.2534 0.2465
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.6919 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0658 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2534 0.1456
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.3346 0.2877
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2534 0.1456
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0658 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0658 0.0572
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.6919 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0091 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0091 0.6919 1
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.6919 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0658 1
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.6919 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0091 0.6919 0.689
Trypanosoma brucei polo-like protein kinase 0.0091 0.6919 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0091 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.6919 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0091 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.1786 0.1711
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0658 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0091 0.6919 0.6701

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.72 uM Cytotoxicity against human HL60 cells ChEMBL. 19740660

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19740660

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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