Detailed information for compound 1740514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.585 | Formula: C30H30N4O2
  • H donors: 0 H acceptors: 2 LogP: 5.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)n(CCCCn1c3cc(OC)ccc3c3c1c(C)ncc3)c1c2ccnc1C
  • InChi: 1S/C30H30N4O2/c1-19-29-25(11-13-31-19)23-9-7-21(35-3)17-27(23)33(29)15-5-6-16-34-28-18-22(36-4)8-10-24(28)26-12-14-32-20(2)30(26)34/h7-14,17-18H,5-6,15-16H2,1-4H3
  • InChiKey: NLTKKNOUKMZBAT-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
Loa Loa (eye worm) haspin protein kinase 0.0082 0.1515 0.3324
Brugia malayi Adenine phosphoribosyltransferase 0.0047 0.0329 0.061
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1129 0.1577
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0047 0.0329 0.0329
Echinococcus granulosus polycomb protein SCMH1 0.0056 0.0625 0.1033
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.091 0.1145
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.0625 0.0625
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.02 0.54 1
Brugia malayi Phosphoribosyl transferase domain containing protein 0.02 0.54 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.0881 0.1631
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1129 0.1577
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0047 0.0329 0.0544
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0881 0.1455
Loa Loa (eye worm) hypothetical protein 0.0174 0.456 1
Brugia malayi mbt repeat family protein 0.0056 0.0625 0.1158
Entamoeba histolytica protein kinase domain containing protein 0.0064 0.091 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.091 0.1145
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0082 0.1515 0.2504
Brugia malayi GSG2 0.0082 0.1515 0.2807
Echinococcus granulosus uridine 5' monophosphate synthase 0.0047 0.0329 0.0544
Schistosoma mansoni serine/threonine protein kinase 0.0064 0.091 0.091
Giardia lamblia Guanine phosphoribosyltransferase 0.02 0.54 1
Echinococcus multilocularis muscleblind protein 0.0174 0.456 0.7533
Echinococcus multilocularis polycomb protein SCMH1 0.0056 0.0625 0.1033
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.02 0.54 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0116 0.2637 0.5784
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1129 0.1129
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0064 0.091 0.1145
Treponema pallidum phosphoribosylpyrophosphate synthetase 0.0047 0.0329 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.1417 0.1417
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0064 0.091 0.1145
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0153 0.385 1
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0064 0.091 0.1145
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0047 0.0329 0.0722
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.02 0.54 1
Echinococcus granulosus dual specificity 0.0064 0.091 0.1503
Brugia malayi Calcitonin receptor-like protein seb-1 0.0116 0.2637 0.4884
Schistosoma mansoni uracil phosphoribosyltransferase 0.0047 0.0329 0.0329
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0064 0.091 0.1685
Onchocerca volvulus 0.02 0.54 1
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0064 0.091 0.1145
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.1129 0.2272
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.02 0.54 0.54
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.02 0.54 1
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.091 0.1145
Giardia lamblia Kinase, CMGC DYRK 0.0064 0.091 0.1145
Echinococcus multilocularis dual specificity 0.0064 0.091 0.1503
Echinococcus multilocularis dual specificity 0.0064 0.091 0.1503
Schistosoma mansoni hypothetical protein 0.0082 0.1515 0.1515
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.02 0.54 1
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.02 0.54 0.892
Brugia malayi latrophilin 2 splice variant baaae 0.0079 0.1417 0.2624
Echinococcus granulosus dual specificity 0.0064 0.091 0.1503
Loa Loa (eye worm) haspin protein kinase 0.0082 0.1515 0.3324
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.1129 0.1865
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.091 0.1145
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0153 0.385 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0056 0.0625 0.1033
Loa Loa (eye worm) hypothetical protein 0.0116 0.2637 0.5784
Onchocerca volvulus 0.0056 0.0625 0.0583
Wolbachia endosymbiont of Brugia malayi amidophosphoribosyltransferase 0.0047 0.0329 0.5
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.02 0.54 1
Echinococcus multilocularis dual specificity 0.0064 0.091 0.1503
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.02 0.54 0.892
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0047 0.0329 0.0329
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0116 0.2637 0.4884
Brugia malayi Muscleblind-like protein 0.0174 0.456 0.8445
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.02 0.54 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0047 0.0329 0.0544
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.02 0.54 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0082 0.1515 0.2504
Entamoeba histolytica protein kinase, putative 0.0064 0.091 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.1129 0.1577
Echinococcus granulosus dual specificity 0.0064 0.091 0.1503
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1129 0.1577
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.02 0.54 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0056 0.0625 0.0625
Loa Loa (eye worm) mbt repeat family protein 0.0056 0.0625 0.1371
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.091 0.1145
Loa Loa (eye worm) adenine phosphoribosyltransferase 0.0047 0.0329 0.0722
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.0625 0.0625
Echinococcus granulosus muscleblind protein 0.0174 0.456 0.7533
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.02 0.54 0.892
Loa Loa (eye worm) hypothetical protein 0.0079 0.1417 0.3107
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.02 0.54 0.892
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.02 0.54 0.54
Echinococcus granulosus serine:threonine protein kinase haspin 0.0082 0.1515 0.2504
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0881 0.1455
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0881 0.0881
Echinococcus multilocularis muscleblind protein 1 0.0174 0.456 0.7533
Wolbachia endosymbiont of Brugia malayi orotate phosphoribosyltransferase 0.0047 0.0329 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1129 0.1129
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0219 0.6053 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0064 0.091 0.1995
Treponema pallidum hypothetical protein 0.0047 0.0329 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.0881 0.1931
Loa Loa (eye worm) hypothetical protein 0.0174 0.456 1
Brugia malayi mbt repeat family protein 0.0056 0.0625 0.1158
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0047 0.0329 0.0329
Loa Loa (eye worm) MBCTL1 0.0063 0.0881 0.1931
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.02 0.54 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.1129 0.1865
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0219 0.6053 1
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0047 0.0329 0.0329
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.02 0.54 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0056 0.0625 0.1033
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0056 0.0625 0.0583
Leishmania major xanthine phosphoribosyltransferase 0.02 0.54 1
Treponema pallidum adenine phosphoribosyltransferase 0.0047 0.0329 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.1129 0.1577
Echinococcus granulosus serine:threonine protein kinase haspin 0.0082 0.1515 0.2504
Brugia malayi orotate phosphoribosyltransferase family protein 0.0047 0.0329 0.061
Brugia malayi hypothetical protein 0.0082 0.1515 0.2807
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.091 0.1145
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0881 0.1455
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0047 0.0329 0.0329
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.02 0.54 1
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.02 0.54 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0625 0.1371
Loa Loa (eye worm) haspin protein kinase 0.0083 0.1534 0.3364
Echinococcus granulosus adenine phosphoribosyltransferase 0.0047 0.0329 0.0544
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.0881 0.1455
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0082 0.1515 0.2504

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.1 uM Cytotoxicity against human ovary adenocarcinoma SKOV3 cells assessed as reduction in optical density by MTT assay ChEMBL. 23279863
IC50 (functional) = 75.7 uM Cytotoxicity against human gastric carcinoma BGC823 cells assessed as reduction in optical density by MTT assay ChEMBL. 23279863
LD50 (ADMET) = 50 mg Kg-1 Acute toxicity in ip treated C57BL/6 mouse for 14 days ChEMBL. 23279863

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23279863

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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