Detailed information for compound 377287

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1411.55 | Formula: C72H90N12O18
  • H donors: 5 H acceptors: 13 LogP: 4.95 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: COc1ccc(cc1)C[C@@H]1C(=O)OC(C)C(NC(=O)c2ccc(c3c2nc2c(o3)c(C)c(=O)c(c2C(=O)NC2C(C)OC(=O)[C@@H](Cc3ccc(cc3)OC)N(C)C(=O)CN(C(=O)C3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)N)C)C(=O)N[C@@H](C(C)C)C(=O)N2C(C(=O)N(CC(=O)N1C)C)CCC2
  • InChi: 1S/C72H90N12O18/c1-35(2)54-69(94)83-29-15-17-46(83)67(92)79(9)33-50(85)81(11)48(31-41-20-24-43(98-13)25-21-41)71(96)100-39(7)56(65(90)75-54)77-63(88)45-28-19-37(5)61-58(45)74-59-52(53(73)60(87)38(6)62(59)102-61)64(89)78-57-40(8)101-72(97)49(32-42-22-26-44(99-14)27-23-42)82(12)51(86)34-80(10)68(93)47-18-16-30-84(47)70(95)55(36(3)4)76-66(57)91/h19-28,35-36,39-40,46-49,54-57H,15-18,29-34,73H2,1-14H3,(H,75,90)(H,76,91)(H,77,88)(H,78,89)/t39?,40?,46?,47?,48-,49+,54-,55+,56?,57?/m0/s1
  • InChiKey: FZAZHWMIBYMTGM-WVMGVJERSA-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
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0073 0.1494 0.0367
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0065 0.1296 0.0143
Loa Loa (eye worm) hypothetical protein 0.0139 0.3146 0.2239
Loa Loa (eye worm) hypothetical protein 0.0073 0.1494 0.0367
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0139 0.3146 0.252
Brugia malayi Nuclear hormone receptor E75 0.0065 0.1296 0.0171
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.041 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.3146 0.2239
Onchocerca volvulus 0.0139 0.3146 0.252
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0139 0.3146 0.2239
Trypanosoma brucei telomerase reverse transcriptase 0.0097 0.21 0.5164
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0065 0.1296 0.1296
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0132 0.2972 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.3146 0.2239
Brugia malayi ecdysteroid receptor 0.0139 0.3146 0.2686
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Brugia malayi Nuclear hormone receptor-like 1 0.0139 0.3146 0.2686
Brugia malayi hypothetical protein 0.0065 0.1296 0.0171
Schistosoma mansoni thyroid hormone receptor 0.0139 0.3146 0.2239
Loa Loa (eye worm) hypothetical protein 0.0073 0.1494 0.0367
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.3478 0.2614
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0073 0.1494 0.0367
Schistosoma mansoni coup transcription factor 0.0139 0.3146 0.2239
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0073 0.1494 0.1494
Entamoeba histolytica casein kinase, putative 0.0132 0.2972 1
Trypanosoma brucei Casein kinase II 0.0132 0.2972 1
Brugia malayi Nuclear hormone receptor-like 1 0.0073 0.1494 0.044
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0139 0.3146 0.2686
Loa Loa (eye worm) DR-78 0.0065 0.1296 0.0143
Entamoeba histolytica protein kinase domain containing protein 0.0132 0.2972 1
Echinococcus granulosus protein kinase C gamma type 0.0061 0.117 0.117
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0139 0.3146 0.2239
Echinococcus granulosus Nuclear hormone receptor HR96 0.0065 0.1296 0.1296
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0139 0.3146 0.2239
Brugia malayi Nuclear hormone receptor-like 1 0.0073 0.1494 0.044
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0139 0.3146 0.2686
Brugia malayi hypothetical protein 0.0065 0.1296 0.0171
Brugia malayi steroid hormone receptor 0.0139 0.3146 0.2686
Giardia lamblia Kinase, CMGC CK2 0.0132 0.2972 0.1356
Brugia malayi hypothetical protein 0.0073 0.1494 0.044
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0139 0.3146 0.2686
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0065 0.1296 0.0143
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0139 0.3146 0.3146
Schistosoma mansoni steroid hormone receptor ad4bp 0.0139 0.3146 0.2239
Echinococcus granulosus NDR protein kinase 0.0061 0.117 0.117
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0139 0.3146 0.2239
Echinococcus granulosus growth factor receptor bound protein 2 0.0152 0.3478 0.3478
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0357 0.864 1
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0061 0.117 0.117
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0139 0.3146 0.2239
Echinococcus granulosus FTZ F1 alpha 0.0139 0.3146 0.3146
Loa Loa (eye worm) hypothetical protein 0.0139 0.3146 0.2239
Schistosoma mansoni retinoic acid receptor RXR 0.0139 0.3146 0.2239
Schistosoma mansoni nuclear hormone receptor 0.0065 0.1296 0.0143
Trichomonas vaginalis CMGC family protein kinase 0.0132 0.2972 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0132 0.2972 0.2972
Loa Loa (eye worm) hypothetical protein 0.0139 0.3146 0.2239
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0139 0.3146 0.3146
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0139 0.3146 0.2686
Echinococcus granulosus protein kinase c iota type 0.0061 0.117 0.117
Trichomonas vaginalis CMGC family protein kinase 0.0132 0.2972 1
Brugia malayi tailless protein 0.0065 0.1296 0.0171
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0152 0.3478 0.2614
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0139 0.3146 0.2686
Brugia malayi hypothetical protein 0.0073 0.1494 0.044
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0139 0.3146 0.2686
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0139 0.3146 0.2239
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0139 0.3146 0.2686
Schistosoma mansoni serine/threonine protein kinase 0.041 1 1
Brugia malayi nuclear receptor NHR-88 0.0065 0.1296 0.0171
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0061 0.117 0.117
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Onchocerca volvulus Protein ultraspiracle homolog 0.0139 0.3146 0.252
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0065 0.1296 0.0143
Echinococcus granulosus nuclear receptor nhr 48 0.0065 0.1296 0.1296
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Trichomonas vaginalis CMGC family protein kinase 0.0132 0.2972 1
Loa Loa (eye worm) nuclear hormone receptor 0.0065 0.1296 0.0143
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0139 0.3146 0.3146
Onchocerca volvulus Bile acid receptor homolog 0.0139 0.3146 0.252
Leishmania major casein kinase II, putative 0.0132 0.2972 0.1356
Brugia malayi nuclear hormone receptor 0.0139 0.3146 0.2686
Loa Loa (eye worm) steroid hormone receptor 0.0139 0.3146 0.2239
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0139 0.3146 0.3146
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0065 0.1296 0.0143
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0065 0.1296 0.0143
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.1296 0.1296
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0139 0.3146 0.2239
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0139 0.3146 0.2686
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0139 0.3146 0.2686
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.041 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0139 0.3146 0.2239
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0139 0.3146 0.2686
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Trichomonas vaginalis CMGC family protein kinase 0.0132 0.2972 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0139 0.3146 0.2239
Loa Loa (eye worm) hypothetical protein 0.0139 0.3146 0.2239
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Brugia malayi conserved hypotetical protein 0.0065 0.1296 0.0171
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0065 0.1296 0.0143
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0139 0.3146 0.2239
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0139 0.3146 0.2686
Brugia malayi nuclear receptor NHR-88 0.0139 0.3146 0.2686
Schistosoma mansoni zinc finger protein 0.0065 0.1296 0.0143
Trichomonas vaginalis CMGC family protein kinase 0.0132 0.2972 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0073 0.1494 0.0367
Brugia malayi Nuclear hormone receptor E75 0.0065 0.1296 0.0171
Plasmodium vivax unspecified product 0.0132 0.2972 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0139 0.3146 0.3146
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0139 0.3146 0.2686
Echinococcus granulosus protein kinase c epsilon type 0.0061 0.117 0.117
Brugia malayi photoreceptor-specific nuclear receptor 0.0139 0.3146 0.2686
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0073 0.1494 0.0367
Giardia lamblia Kinase, AGC AKT 0.0352 0.8528 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Echinococcus granulosus thyroid hormone receptor alpha 0.0065 0.1296 0.1296
Trichomonas vaginalis CMGC family protein kinase 0.0132 0.2972 1
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Echinococcus granulosus serine:threonine protein kinase N2 0.0061 0.117 0.117
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0352 0.8528 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0139 0.3146 0.2239
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0132 0.2972 0.2041
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0065 0.1296 0.0143
Brugia malayi ribosomal protein S6 kinase alpha 3 0.0352 0.8528 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1494 0.0367
Schistosoma mansoni nuclear hormone receptor 0.0065 0.1296 0.0143
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Schistosoma mansoni RAR-like nuclear receptor 0.0139 0.3146 0.2239
Schistosoma mansoni thyroid hormone receptor 0.0139 0.3146 0.2239
Brugia malayi ecdysone receptor 0.0065 0.1296 0.0171
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0139 0.3146 0.2239
Echinococcus multilocularis thyroid hormone receptor alpha 0.0139 0.3146 0.2239
Brugia malayi Telomerase reverse transcriptase 0.0259 0.6182 0.6812
Loa Loa (eye worm) hypothetical protein 0.0073 0.1494 0.0367
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0139 0.3146 0.2239
Schistosoma mansoni nuclear receptor 0.0065 0.1296 0.0143
Loa Loa (eye worm) hypothetical protein 0.0139 0.3146 0.2239
Brugia malayi Casein kinase II, alpha chain 0.0132 0.2972 0.2449
Brugia malayi Sex muscle abnormal protein 5 0.0152 0.3478 0.3137
Toxoplasma gondii RNA-directed DNA polymerase 0.0097 0.21 0.5164
Plasmodium falciparum casein kinase 2, alpha subunit 0.0132 0.2972 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0139 0.3146 0.2239
Schistosoma mansoni nuclear hormone receptor 0.0139 0.3146 0.2239
Echinococcus granulosus ecdysone induced protein 78C 0.0139 0.3146 0.3146
Echinococcus granulosus Protein kinase C brain isozyme 0.0061 0.117 0.117
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0065 0.1296 0.0171
Brugia malayi nuclear hormone receptor family member odr-7 0.0065 0.1296 0.0171
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0139 0.3146 0.2239
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0139 0.3146 0.2239
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Brugia malayi Steroid receptor seven-up type 2 0.0139 0.3146 0.2686
Brugia malayi nuclear receptor RXR 0.0065 0.1296 0.0171
Brugia malayi nuclear receptor RXR 0.0073 0.1494 0.044
Brugia malayi nuclear hormone receptor 0.0065 0.1296 0.0171
Brugia malayi nuclear hormone receptor family member nhr-6 0.0065 0.1296 0.0171
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0139 0.3146 0.3146
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.3478 0.2614
Schistosoma mansoni protein kinase 0.0132 0.2972 0.2041
Loa Loa (eye worm) hypothetical protein 0.0065 0.1296 0.0143
Schistosoma mansoni nuclear receptor 0.0065 0.1296 0.0143
Loa Loa (eye worm) hypothetical protein 0.0139 0.3146 0.2239
Toxoplasma gondii CMGC kinase, CK2 family 0.0132 0.2972 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0139 0.3146 0.3146
Brugia malayi orphan nuclear receptor NR2E1 0.0065 0.1296 0.0171
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0139 0.3146 0.2239
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0139 0.3146 0.2239
Trichomonas vaginalis CMGC family protein kinase 0.0132 0.2972 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0139 0.3146 0.2686
Echinococcus multilocularis growth factor receptor bound protein 2 0.0152 0.3478 0.2614
Echinococcus multilocularis FTZ F1 alpha 0.0139 0.3146 0.2239
Brugia malayi nuclear receptor NHR-67 0.0065 0.1296 0.0171
Echinococcus multilocularis ecdysone induced protein 78C 0.0139 0.3146 0.2239
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0139 0.3146 0.2239
Echinococcus multilocularis casein kinase ii subunit alpha 0.0132 0.2972 0.2041
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Loa Loa (eye worm) hypothetical protein 0.0073 0.1494 0.0367
Echinococcus multilocularis nuclear receptor nhr 48 0.0065 0.1296 0.0143
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Schistosoma mansoni nuclear receptor nhr-48 0.0065 0.1296 0.0143
Loa Loa (eye worm) nuclear receptor NHR-67 0.0065 0.1296 0.0143
Trypanosoma cruzi casein kinase II, putative 0.0132 0.2972 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.1296 0.0143
Trichomonas vaginalis AGC family protein kinase 0.0061 0.117 0.0296
Echinococcus granulosus Nuclear hormone receptor HR96 0.0065 0.1296 0.1296

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) 0 nM Growth inhibitory activity was tested against B104-1-1 cells; Not measured ChEMBL. 10888331
IC50 (binding) = 2 uM In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined ChEMBL. 10888331
Inhibition (functional) = 46.9 % In vitro inhibitory activity against Shc/Grb2 interactions in B104-1-1 cells at 2 uM ChEMBL. 10888331
Inhibition (functional) = 73 % In vitro inhibitory activity against Shc/Grb2 interactions in B104-1-1 cells at 5 microM ChEMBL. 10888331

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

Bibliographic References

1 literature reference was collected for this gene.

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