Detailed information for compound 931407

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.362 | Formula: C18H19N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.91 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)cc2c3c1[nH]c(=O)c1c3n(cc2)c(n1)CC(C)C
  • InChi: 1S/C18H19N3O3/c1-9(2)7-12-19-15-16-13-10(5-6-21(12)16)8-11(23-3)17(24-4)14(13)20-18(15)22/h5-6,8-9H,7H2,1-4H3,(H,20,22)
  • InChiKey: RSMUMQNBHXVAGW-UHFFFAOYSA-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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0979 0.2663
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0115 0.3674 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.4529 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0622 0.1694
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0622 0.0622
Brugia malayi beta-lactamase family protein 0.0035 0.0622 0.1694
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Leishmania major hypothetical protein, conserved 0.0035 0.0622 1
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0622 0.0806
Mycobacterium ulcerans hypothetical protein 0.0035 0.0622 0.1374
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0979 0.2663
Loa Loa (eye worm) hypothetical protein 0.0035 0.0622 0.1694
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0622 0.1694
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0622 0.0622
Mycobacterium tuberculosis Conserved protein 0.0035 0.0622 0.0806
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0622 0.0806
Toxoplasma gondii ABC1 family protein 0.0035 0.0622 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0622 0.0806
Loa Loa (eye worm) hypothetical protein 0.0035 0.0622 0.1694
Loa Loa (eye worm) hypothetical protein 0.0115 0.3674 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0979 0.2663
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0622 0.1694
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0622 0.0806
Onchocerca volvulus Glutaminyl cyclase homolog 0.0115 0.3674 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0622 0.1694
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0622 0.1374
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0622 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0622 0.0622
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0622 0.1694
Brugia malayi beta-lactamase family protein 0.0035 0.0622 0.1694
Treponema pallidum fructose-bisphosphate aldolase 0.0282 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0979 0.2663
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0622 0.1694
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0115 0.3674 1
Mycobacterium ulcerans beta-lactamase 0.0035 0.0622 0.1374
Mycobacterium tuberculosis Conserved protein 0.0035 0.0622 0.0806
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0622 0.0806
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0622 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.4529 0.5865
Trichomonas vaginalis esterase, putative 0.0035 0.0622 0.0622
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Brugia malayi Peptidase family M28 containing protein 0.0115 0.3674 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0979 0.2663
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0622 0.1374
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0979 0.2663
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0622 0.0622
Brugia malayi beta-lactamase 0.0035 0.0622 0.1694
Loa Loa (eye worm) hypothetical protein 0.0035 0.0622 0.1694
Onchocerca volvulus 0.0035 0.0622 0.1694
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0622 0.0806
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0115 0.3674 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0622 0.1694
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0979 0.2663
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0622 0.0622
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0622 0.0806
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 1 0.5
Loa Loa (eye worm) beta-lactamase 0.0035 0.0622 0.1694
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0622 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0622 0.1694
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0622 0.1694
Mycobacterium ulcerans lipase LipD 0.0035 0.0622 0.1374
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0979 0.2663
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0622 0.0806
Onchocerca volvulus 0.0035 0.0622 0.1694
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.7722 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0979 0.2663
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.4529 1
Onchocerca volvulus 0.0035 0.0622 0.1694
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0622 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 ug ml-1 Cytotoxicity against human K562 cells after 48 hrs by trypan blue exclusion method ChEMBL. 25211032

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25211032

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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