Detailed information for compound 1075102

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.504 | Formula: C21H34N2O6
  • H donors: 2 H acceptors: 2 LogP: 1.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@@H]1[C@@H](CC[C@@]2([C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)NC(C(=O)N)(C)C
  • InChi: 1S/C21H34N2O6/c1-12(2)7-8-14-20(5,29-14)16-15(26-6)13(9-10-21(16)11-27-21)28-18(25)23-19(3,4)17(22)24/h7,13-16H,8-11H2,1-6H3,(H2,22,24)(H,23,25)/t13-,14-,15-,16+,20+,21+/m1/s1
  • InChiKey: NUFKKKWTRRMEDB-CGZTVDABSA-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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.7477 0.9766
Schistosoma mansoni thyroid hormone receptor 0.0021 0.1169 0.1282
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0444 0.0366
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.3723 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.1169 0.1007
Loa Loa (eye worm) hypothetical protein 0.0021 0.1169 0.1258
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.1169 0.1169
Schistosoma mansoni lamin 0.0026 0.2053 0.2398
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.7645 0.9466
Entamoeba histolytica hypothetical protein 0.0035 0.3529 0.8781
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.2136 0.2504
Loa Loa (eye worm) hypothetical protein 0.0026 0.1972 0.2121
Brugia malayi Inositol-1 0.0036 0.3723 0.3723
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.3723 0.2881
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.3085 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.1169 0.1258
Echinococcus granulosus zinc finger protein 0.0019 0.086 0.0578
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0027 0.2136 0.2349
Loa Loa (eye worm) hypothetical protein 0.0042 0.4665 0.5019
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.1169 0.1169
Loa Loa (eye worm) hypothetical protein 0.0021 0.1169 0.1258
Brugia malayi T-complex protein 1, beta subunit 0.0027 0.2136 0.2136
Loa Loa (eye worm) hypothetical protein 0.0026 0.2053 0.2208
Schistosoma mansoni steroid hormone receptor ad4bp 0.0021 0.1169 0.1282
Loa Loa (eye worm) hypothetical protein 0.0021 0.1169 0.1258
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.1169 0.1169
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.1349 0.151
Loa Loa (eye worm) hypothetical protein 0.0038 0.3959 0.426
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.3723 0.4553
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.7645 1
Giardia lamblia TCP-1 chaperonin subunit beta 0.0027 0.2136 0.5
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0027 0.2136 0.5552
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.1169 0.1169
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.1169 0.1258
Plasmodium falciparum T-complex protein 1 subunit beta 0.0027 0.2136 0.5
Schistosoma mansoni bromodomain containing protein 0.0062 0.8067 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.1169 0.1169
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.3557 0.4323
Entamoeba histolytica hypothetical protein 0.0035 0.3529 0.8781
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.1169 0.1258
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0.1169 0.1007
Brugia malayi PHD-finger family protein 0.0024 0.174 0.174
Leishmania major T-complex protein 1, beta subunit, putative 0.0027 0.2136 0.2645
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0027 0.2136 0.2349
Echinococcus multilocularis zinc finger protein 0.0019 0.086 0.0578
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.1169 0.1169
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0021 0.1169 0.1007
Schistosoma mansoni nuclear hormone receptor 0.0021 0.1169 0.1282
Loa Loa (eye worm) hypothetical protein 0.0021 0.1169 0.1258
Schistosoma mansoni intermediate filament proteins 0.0026 0.2053 0.2398
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.1169 0.1169
Schistosoma mansoni RAR-like nuclear receptor 0.0021 0.1169 0.1282
Echinococcus multilocularis FTZ F1 alpha 0.0021 0.1169 0.1007
Onchocerca volvulus 0.0026 0.2053 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.1169 0.1258
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.1169 0.1169
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.2136 0.2504
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.1169 0.1169
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.7645 0.9466
Schistosoma mansoni zinc finger protein 0.0019 0.086 0.0891
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0.1169 0.1007
Loa Loa (eye worm) hypothetical protein 0.0017 0.0444 0.0478
Schistosoma mansoni inositol monophosphatase 0.0036 0.3723 0.4509
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.1169 0.1258
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.1169 0.1169
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.3529 0.4284
Loa Loa (eye worm) intermediate filament protein 0.0026 0.2053 0.2208
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0021 0.1169 0.1007
Brugia malayi steroid hormone receptor 0.0021 0.1169 0.1169
Schistosoma mansoni lamin 0.0026 0.2053 0.2398
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.3529 0.4265
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.2053 0.2208
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.7645 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.3529 0.4284
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.7645 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.1169 0.1258
Loa Loa (eye worm) hypothetical protein 0.004 0.435 0.468
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.3557 0.4323
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0444 0.0366
Echinococcus multilocularis lamin dm0 0.0026 0.2053 0.2234
Echinococcus multilocularis lamin 0.0026 0.2053 0.2234
Echinococcus granulosus FTZ F1 alpha 0.0021 0.1169 0.1007
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.7645 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.1169 0.1258
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0021 0.1169 0.1007
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.2136 0.2504
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.1349 0.1257
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.7645 1
Schistosoma mansoni hypothetical protein 0.0035 0.3529 0.4265
Brugia malayi Bromodomain containing protein 0.0037 0.3948 0.3948
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0.1169 0.1007
Brugia malayi hypothetical protein 0.0035 0.3529 0.3529
Schistosoma mansoni inositol monophosphatase 0.0036 0.3723 0.4509
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0444 0.0366
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.7645 1
Brugia malayi nuclear receptor NHR-88 0.0021 0.1169 0.1169
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.3723 1
Schistosoma mansoni retinoic acid receptor RXR 0.0021 0.1169 0.1282
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0021 0.1169 0.1007
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0021 0.1169 0.1282
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.1169 0.1258
Loa Loa (eye worm) T-complex protein 1 0.0027 0.2136 0.2298
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0021 0.1169 0.1282
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.2053 0.2053
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.1349 0.1257
Loa Loa (eye worm) hypothetical protein 0.0021 0.1169 0.1258
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.1169 0.1169
Loa Loa (eye worm) hypothetical protein 0.0021 0.1169 0.1258
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.1169 0.1007
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3723 1
Loa Loa (eye worm) PHD-finger family protein 0.002 0.1034 0.1113
Echinococcus multilocularis thyroid hormone receptor alpha 0.0021 0.1169 0.1007
Brugia malayi intermediate filament protein 0.0026 0.2053 0.2053
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.3723 0.4553
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.7645 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3723 1
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0545 0.0587
Loa Loa (eye worm) inositol-1 0.0036 0.3723 0.4005
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.1169 0.1169
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.7645 1
Echinococcus granulosus lamin 0.0026 0.2053 0.2234
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.1169 0.1258
Brugia malayi T-complex protein 1, beta subunit 0.0027 0.2136 0.2136
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0027 0.2136 0.5552
Schistosoma mansoni hypothetical protein 0.002 0.1034 0.1112
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.7477 0.9766
Loa Loa (eye worm) hypothetical protein 0.0021 0.1169 0.1258
Echinococcus multilocularis ecdysone induced protein 78C 0.0021 0.1169 0.1007
Brugia malayi nuclear hormone receptor 0.0021 0.1169 0.1169
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0027 0.2136 0.5
Schistosoma mansoni coup transcription factor 0.0021 0.1169 0.1282
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.1169 0.1007
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.3723 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.3529 0.8781
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0021 0.1169 0.1282
Loa Loa (eye worm) hypothetical protein 0.0069 0.9295 1
Brugia malayi ecdysteroid receptor 0.0021 0.1169 0.1169
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3723 0.4764
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0021 0.1169 0.1282
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.1169 0.1007
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0444 0.0366
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3723 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0021 0.1169 0.1282
Entamoeba histolytica hypothetical protein 0.0035 0.3529 0.8781
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.1169 0.1169
Schistosoma mansoni thyroid hormone receptor 0.0021 0.1169 0.1282
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0021 0.1169 0.1007
Echinococcus granulosus lamin dm0 0.0026 0.2053 0.2234
Onchocerca volvulus 0.0026 0.2053 1
Echinococcus granulosus intermediate filament protein 0.0026 0.2053 0.2234
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.1169 0.1282
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0.1169 0.1007
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0.1169 0.1007
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.1169 0.1169
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.3723 1
Echinococcus multilocularis musashi 0.0026 0.2053 0.2234
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.1169 0.1169
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.3723 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.1169 0.1169

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 24 % Inhibition of MetAP2 assessed as remaining enzyme activity at 200 nM after 8 hrs relative to untreated control ChEMBL. 19929003
IC50 (ADMET) = 1.7 nM Antiproliferative activity against HUVEC after 72 hrs by MTT assay ChEMBL. 19929003

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19929003

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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