Detailed information for compound 1044924

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 600.658 | Formula: C34H36N2O8
  • H donors: 8 H acceptors: 8 LogP: 6.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 3
  • SMILES: Cc1cc2c(C(=O)NC3CCCC3)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(=O)NC1CCCC1)O)O)O)O
  • InChi: 1S/C34H36N2O8/c1-15-11-19-21(13-23(37)31(41)27(19)33(43)35-17-7-3-4-8-17)29(39)25(15)26-16(2)12-20-22(30(26)40)14-24(38)32(42)28(20)34(44)36-18-9-5-6-10-18/h11-14,17-18,37-42H,3-10H2,1-2H3,(H,35,43)(H,36,44)
  • InChiKey: XPYRYRFKNKMXMG-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) exodeoxyribonuclease III family protein 0.0021 0.0117 0.0117
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0693 0.0755
Plasmodium falciparum importin beta, putative 0.0032 0.0447 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.6735 0.6735
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0693 0.0693
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0503 0.0503
Echinococcus multilocularis geminin 0.019 0.5383 0.5383
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0693 1
Onchocerca volvulus 0.0266 0.774 1
Mycobacterium leprae Probable lipase LipE 0.004 0.0693 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0693 0.0693
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0447 0.5734
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0693 0.0797
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0503 0.0503
Mycobacterium ulcerans lipase LipD 0.004 0.0693 1
Onchocerca volvulus 0.004 0.0693 0.0262
Echinococcus granulosus importin subunit beta 1 0.0032 0.0447 0.0447
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0503 0.0503
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0261 0.0188
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0693 0.0693
Loa Loa (eye worm) hypothetical protein 0.004 0.0693 0.0693
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0627 0.0931
Trichomonas vaginalis esterase, putative 0.004 0.0693 0.0755
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0117 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0693 0.0755
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0465 0.0465
Entamoeba histolytica Ran family GTPase 0.0023 0.0187 0.4837
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0503 0.0503
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0693 1
Entamoeba histolytica hypothetical protein 0.0026 0.0261 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0187 0.1204
Loa Loa (eye worm) hypothetical protein 0.0038 0.0627 0.0627
Loa Loa (eye worm) hypothetical protein 0.0032 0.0447 0.0447
Brugia malayi Nuclear hormone receptor-like 1 0.0181 0.5102 0.7576
Schistosoma mansoni hypothetical protein 0.0038 0.0627 0.0627
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0447 0.5734
Mycobacterium ulcerans beta-lactamase 0.004 0.0693 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0693 0.0797
Brugia malayi Nuclear hormone receptor-like 1 0.0181 0.5102 0.7576
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0447 0.5734
Schistosoma mansoni hypothetical protein 0.0339 1 1
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0693 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0503 0.0503
Mycobacterium ulcerans hypothetical protein 0.004 0.0693 1
Loa Loa (eye worm) beta-lactamase 0.004 0.0693 0.0693
Schistosoma mansoni hypothetical protein 0.0092 0.2311 0.2311
Brugia malayi Pre-SET motif family protein 0.0234 0.6735 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0693 0.0797
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0693 0.0797
Leishmania major hypothetical protein, conserved 0.004 0.0693 1
Brugia malayi beta-lactamase family protein 0.004 0.0693 0.1029
Echinococcus granulosus geminin 0.019 0.5383 0.5383
Leishmania major importin beta-1 subunit, putative 0.0026 0.0261 0.2489
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0092 0.2311 0.2311
Trichomonas vaginalis ran, putative 0.0023 0.0187 0.0091
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0503 0.0503
Brugia malayi Nuclear hormone receptor-like 1 0.0188 0.5318 0.7896
Loa Loa (eye worm) hypothetical protein 0.004 0.0693 0.0693
Loa Loa (eye worm) hypothetical protein 0.004 0.0693 0.0693
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0187 0.0277
Brugia malayi RNA, U transporter 1 0.009 0.2268 0.3367
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.1167 0.1167
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0693 0.1029
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0693 1
Plasmodium vivax hypothetical protein, conserved 0.004 0.0693 1
Schistosoma mansoni ran 0.0023 0.0187 0.0187
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.0187 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0187 0.1204
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0693 0.0755
Brugia malayi beta-lactamase family protein 0.004 0.0693 0.1029
Brugia malayi Pre-SET motif family protein 0.0034 0.0503 0.0747
Loa Loa (eye worm) hypothetical protein 0.0055 0.1167 0.1167
Plasmodium vivax importin-beta 2, putative 0.0032 0.0447 0.5734
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0339 1 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.0187 0.1204
Leishmania major GTP-binding protein, putative 0.0023 0.0187 0.1204
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0693 0.0693
Schistosoma mansoni thyroid hormone receptor 0.0106 0.2769 0.2769
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.0187 0.0187
Loa Loa (eye worm) hypothetical protein 0.004 0.0693 0.0693
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0261 0.0188
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.0187 0.2099
Mycobacterium tuberculosis Conserved protein 0.004 0.0693 0.0797
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0117 0.0117
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0693 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.0187 0.1204
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.0187 0.0187
Schistosoma mansoni thyroid hormone receptor 0.0106 0.2769 0.2769
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0693 0.0693
Schistosoma mansoni importin beta-1 0.0032 0.0447 0.0447
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.0187 0.0187
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0447 0.0447
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0181 0.5102 0.5102
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0693 0.0797
Loa Loa (eye worm) hypothetical protein 0.004 0.0693 0.0693
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0253 0.7336 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0503 0.0503
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0693 0.0797
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.1167 0.1733
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0092 0.2311 0.2311
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.1167 0.1733
Schistosoma mansoni hypothetical protein 0.019 0.5383 0.5383
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0261 0.0188
Mycobacterium tuberculosis Conserved protein 0.004 0.0693 0.0797
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0261 0.2489
Brugia malayi Importin beta-1 subunit 0.0032 0.0447 0.0664
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0693 0.0755
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0693 0.0797
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0117 0.5
Echinococcus multilocularis snurportin 1 0.0339 1 1
Mycobacterium leprae conserved hypothetical protein 0.004 0.0693 0.5
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0693 0.0797
Loa Loa (eye worm) hypothetical protein 0.0181 0.5076 0.5076
Toxoplasma gondii ABC1 family protein 0.004 0.0693 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0503 0.6709
Plasmodium vivax SET domain protein, putative 0.0034 0.0503 0.6709
Brugia malayi beta-lactamase 0.004 0.0693 0.1029
Schistosoma mansoni ap endonuclease 0.0021 0.0117 0.0117
Schistosoma mansoni ap endonuclease 0.0021 0.0117 0.0117
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.0187 0.1204
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0117 0.0117
Onchocerca volvulus 0.004 0.0693 0.0262
Schistosoma mansoni ran 0.0023 0.0187 0.0187
Onchocerca volvulus 0.004 0.0693 0.0262
Trichomonas vaginalis set domain proteins, putative 0.0266 0.774 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0106 0.2769 0.2769
Schistosoma mansoni hypothetical protein 0.019 0.5383 0.5383
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0117 0.0174
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0693 0.0755
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0693 0.0693
Loa Loa (eye worm) hypothetical protein 0.0034 0.0503 0.0503

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of Bcl-xL at 200 uM by 1D 1H NMR binding assay ChEMBL. 19555126
EC50 (functional) = 8.5 uM Cytotoxicity against human H460 cells assessed as cell viability after 72 hrs by ATP-LITE assay ChEMBL. 19555126

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19555126

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

1 literature reference was collected for this gene.

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