Detailed information for compound 62633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.52 | Formula: C27H27N3O5
  • H donors: 1 H acceptors: 5 LogP: 1.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3C(n1c2=O)CC(=O)N1CCCCC1
  • InChi: 1S/C27H27N3O5/c1-2-27(34)19-13-22-24-17(12-16-8-4-5-9-20(16)28-24)21(14-23(31)29-10-6-3-7-11-29)30(22)25(32)18(19)15-35-26(27)33/h4-5,8-9,12-13,21,34H,2-3,6-7,10-11,14-15H2,1H3/t21?,27-/m0/s1
  • InChiKey: LQUNEJBFXKXHQX-YQAGWJQESA-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
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0053 0.565 1
Trypanosoma cruzi galactokinase, putative 0.0046 0.4593 0.813
Trypanosoma cruzi galactokinase-like protein, putative 0.0046 0.4593 0.813
Echinococcus granulosus ribonuclease H1 0.0021 0.0839 0.1485
Brugia malayi RNase H family protein 0.0021 0.0839 0.6462
Trypanosoma brucei unspecified product 0.0023 0.1122 0.1122
Brugia malayi RNase H family protein 0.0021 0.0839 0.6462
Trypanosoma brucei ingi protein (ORF1) 0.0023 0.1122 0.1122
Echinococcus granulosus N acetylgalactosamine kinase 0.0024 0.1298 0.2298
Onchocerca volvulus Ribonuclease H1 homolog 0.0021 0.0839 0.5
Echinococcus multilocularis galactokinase 0.0053 0.565 1
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.1122 0.1122
Trichomonas vaginalis galactokinase, putative 0.0024 0.1298 1
Leishmania major galactokinase-like protein 0.0053 0.565 1
Trypanosoma cruzi ribonuclease H1, putative 0.0021 0.0839 0.1485
Brugia malayi galactokinase family protein 0.0024 0.1298 1
Echinococcus granulosus galactokinase 0.0053 0.565 1
Trypanosoma cruzi galactokinase, putative 0.0053 0.565 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0023 0.1122 0.1122
Schistosoma mansoni phosphoglucomutase 0.0021 0.0839 0.0839
Trypanosoma brucei RNA helicase, putative 0.0081 1 1
Echinococcus multilocularis N acetylgalactosamine kinase 0.0024 0.1298 0.2298
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0024 0.1298 1
Leishmania major ribonuclease H1, putative 0.0021 0.0839 0.1485
Toxoplasma gondii ribonuclease HI protein 0.0021 0.0839 0.6462
Giardia lamblia Ribonuclease H 0.0021 0.0839 1
Entamoeba histolytica galactokinase, putative 0.0053 0.565 0.5
Schistosoma mansoni phosphoglucomutase 0.0021 0.0839 0.0839
Trichomonas vaginalis galactokinase, putative 0.0024 0.1298 1
Brugia malayi RNase H family protein 0.0021 0.0839 0.6462
Echinococcus multilocularis ribonuclease H1 0.0021 0.0839 0.1485
Trypanosoma brucei ribonuclease H1 0.0021 0.0839 0.0839
Mycobacterium ulcerans galactokinase 0.0053 0.565 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0021 0.0839 1
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0016 0 0.5
Schistosoma mansoni galactokinase 0.0024 0.1298 0.1298
Trypanosoma cruzi galactokinase, putative 0.0053 0.565 1
Schistosoma mansoni phosphoglucomutase 0.0021 0.0839 0.0839
Trichomonas vaginalis galactokinase, putative 0.0024 0.1298 1
Treponema pallidum galactokinase 0.0046 0.4593 1
Treponema pallidum ribonuclease H (rnhA) 0.0021 0.0839 0.1826
Trypanosoma brucei ingi protein (ORF1) 0.0023 0.1122 0.1122
Trichomonas vaginalis galactokinase, putative 0.0024 0.1298 1
Trypanosoma brucei galactokinase-like protein, putative 0.0035 0.2916 0.2916
Trypanosoma cruzi ribonuclease H1, putative 0.0021 0.0839 0.1485
Loa Loa (eye worm) galactokinase 0.0024 0.1298 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.32 uM In vitro anti-cancer activity against DU-145(Prostate) human tumor cell line ChEMBL. 10397491
GI50 (functional) = 0.32 uM In vitro anti-cancer activity against DU-145(Prostate) human tumor cell line ChEMBL. 10397491
GI50 (functional) = 0.33 uM In vitro anti-cancer activity against UACC 62(Melanoma) human tumor cell line ChEMBL. 10397491
GI50 (functional) = 0.33 uM In vitro anti-cancer activity against UACC 62(Melanoma) human tumor cell line ChEMBL. 10397491
GI50 (functional) = 0.34 uM In vitro anti-cancer activity against ACHN(Renal) human tumor cell line ChEMBL. 10397491
GI50 (functional) = 0.34 uM In vitro anti-cancer activity against ACHN(Renal) human tumor cell line ChEMBL. 10397491
GI50 (functional) = 0.53 uM In vitro anti-cancer activity against HOP 62(Lung) human tumor cell line ChEMBL. 10397491
GI50 (functional) = 0.53 uM In vitro anti-cancer activity against HOP 62(Lung) human tumor cell line ChEMBL. 10397491
GI50 (functional) = 0.65 uM In vitro anti-cancer activity against SF 268(CNS) human tumor cell lines ChEMBL. 10397491
GI50 (functional) = 0.65 uM In vitro anti-cancer activity against SF 268(CNS) human tumor cell lines ChEMBL. 10397491
GI50 (functional) = 3.03 uM In vitro anti-cancer activity against MCF-7/ADR(Breast) human tumor cell lines ChEMBL. 10397491
GI50 (functional) = 3.03 uM In vitro anti-cancer activity against MCF-7/ADR(Breast) human tumor cell lines ChEMBL. 10397491
GI50 (functional) = 3.57 uM In vitro anti-cancer activity against OVCAR 8(Ovarian) human tumor cell lines ChEMBL. 10397491
GI50 (functional) = 3.57 uM In vitro anti-cancer activity against OVCAR 8(Ovarian) human tumor cell lines ChEMBL. 10397491

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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