Detailed information for compound 1728594

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.653 | Formula: C29H41N3O5
  • H donors: 3 H acceptors: 3 LogP: 4.87 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCOc1cc(ccc1c1cc2CN(CCC(C)C)C(=O)[C@@H](Nc2cc1N)CC(C)C)C(=O)OCC
  • InChi: 1S/C29H41N3O5/c1-6-36-29(35)20-7-8-22(27(15-20)37-12-11-33)23-14-21-17-32(10-9-18(2)3)28(34)26(13-19(4)5)31-25(21)16-24(23)30/h7-8,14-16,18-19,26,31,33H,6,9-13,17,30H2,1-5H3/t26-/m0/s1
  • InChiKey: ZGLHBQVCXCGJDQ-SANMLTNESA-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
Schistosoma mansoni calpain C (C02 family) 0.0019 0.0059 0.0195
Trichomonas vaginalis CAMK family protein kinase 0.004 0.0194 0.009
Echinococcus multilocularis tumor protein p63 0.0262 0.1625 0.7148
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0027 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0022 0.0074 0.0074
Schistosoma mansoni calpain (C02 family) 0.0019 0.0059 0.0195
Loa Loa (eye worm) calpain family protein 1 0.0065 0.0353 0.0353
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0232 0.0232
Onchocerca volvulus 0.0027 0.0105 0.0105
Brugia malayi Metabotropic glutamate receptor precursor. 0.0072 0.0402 0.0402
Echinococcus multilocularis hypothetical protein 0.0019 0.0059 0.0259
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0019 0.0054 0.0054
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0027 0.0105 0.0463
Loa Loa (eye worm) hypothetical protein 0.0073 0.0405 0.0405
Echinococcus granulosus voltage dependent calcium channel subunit 0.0165 0.0998 0.4391
Schistosoma mansoni hypothetical protein 0.0027 0.0105 0.0348
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0068 0.0374 0.1647
Brugia malayi brahma associated protein 60 kDa 0.0027 0.0105 0.0105
Schistosoma mansoni hypothetical protein 0.0141 0.0843 0.2791
Schistosoma mansoni hypothetical protein 0.0085 0.0484 0.1601
Echinococcus granulosus calpain A 0.0068 0.0374 0.1647
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0068 0.0374 0.1647
Echinococcus multilocularis geminin 0.0141 0.0843 0.371
Loa Loa (eye worm) hypothetical protein 0.0065 0.0353 0.0353
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0059 0.0195
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0027 0.0105 0.3259
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0129 0.0765 0.0765
Trichomonas vaginalis CAMK family protein kinase 0.0081 0.0459 0.0358
Echinococcus multilocularis GPCR, family 2 0.0041 0.0197 0.0867
Echinococcus multilocularis calpain 0.0019 0.0059 0.0259
Schistosoma mansoni glutaminase 0.0479 0.3021 1
Echinococcus granulosus tumor protein p63 0.0262 0.1625 0.7148
Trypanosoma cruzi polo-like protein kinase, putative 0.0081 0.0459 0.1344
Loa Loa (eye worm) hypothetical protein 0.0046 0.0228 0.0228
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0027 0.0105 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0232 0.0767
Onchocerca volvulus Serine\/threonine kinase homolog 0.0081 0.0459 0.0459
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0144 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0232 0.1019
Brugia malayi brahma associated protein 60 kDa 0.0027 0.0105 0.0105
Schistosoma mansoni hypothetical protein 0.0041 0.0197 0.0652
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0182 0.1108 0.1108
Loa Loa (eye worm) hypothetical protein 0.0088 0.0502 0.0502
Schistosoma mansoni brg-1 associated factor 0.0027 0.0105 0.0348
Echinococcus multilocularis calpain 5 0.0019 0.0059 0.0259
Echinococcus granulosus calpain 5 0.0019 0.0059 0.0259
Echinococcus multilocularis GPCR, family 3, C terminal 0.0012 0.001 0.0045
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0068 0.0374 0.1239
Schistosoma mansoni inositol monophosphatase 0.0036 0.0169 0.0559
Loa Loa (eye worm) calpain 5 0.0019 0.0059 0.0059
Echinococcus multilocularis SWI:SNF matrix associated 0.0027 0.0105 0.0463
Brugia malayi latrophilin 2 splice variant baaae 0.0088 0.0502 0.0502
Leishmania major hypothetical protein, conserved 0.0481 0.3037 1
Trichomonas vaginalis CAMK family protein kinase 0.0081 0.0459 0.0358
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0481 0.3037 0.2963
Chlamydia trachomatis SWIB complex protein 0.0027 0.0105 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.108 0.6897 1
Schistosoma mansoni serine/threonine protein kinase 0.0081 0.0459 0.152
Schistosoma mansoni inositol monophosphatase 0.0036 0.0169 0.0559
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0012 0.001 0.001
Trichomonas vaginalis glutaminase, putative 0.0479 0.3021 0.2947
Schistosoma mansoni Mername-AA248 (C02 family) 0.0019 0.0059 0.0195
Schistosoma mansoni metabotropic glutamate receptor 0.0035 0.0162 0.0536
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0169 0.0064
Brugia malayi calpain family protein 1 0.0065 0.0353 0.0353
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0169 0.5
Schistosoma mansoni hypothetical protein 0.0027 0.0105 0.0348
Onchocerca volvulus 0.0038 0.0182 0.0182
Trypanosoma cruzi polo-like protein kinase, putative 0.0081 0.0459 0.1344
Brugia malayi SWIB/MDM2 domain containing protein 0.0027 0.0105 0.0105
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0027 0.0105 0.3259
Trichomonas vaginalis CAMK family protein kinase 0.004 0.0194 0.009
Brugia malayi MH2 domain containing protein 0.0099 0.0575 0.0575
Schistosoma mansoni hypothetical protein 0.0141 0.0843 0.2791
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0169 0.0743
Schistosoma mansoni hypothetical protein 0.0041 0.0197 0.0652
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0165 0.0998 0.4391
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0041 0.0197 0.0867
Schistosoma mansoni hypothetical protein 0.0012 0.001 0.0034
Schistosoma mansoni kinase 0.0041 0.0201 0.0665
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0068 0.0374 0.1239
Echinococcus granulosus calpain A 0.0019 0.0059 0.0259
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0027 0.0105 1
Onchocerca volvulus Poor gastrulation protein homolog 0.0012 0.001 0.001
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0041 0.0197 0.0197
Echinococcus granulosus geminin 0.0141 0.0843 0.371
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0169 0.0111
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0081 0.0459 0.1344
Loa Loa (eye worm) hypothetical protein 0.0182 0.1108 0.1108
Loa Loa (eye worm) hypothetical protein 0.0041 0.0197 0.0197
Schistosoma mansoni hypothetical protein 0.0088 0.0502 0.1661
Loa Loa (eye worm) glutamate receptor 0.0029 0.0118 0.0118
Loa Loa (eye worm) hypothetical protein 0.0129 0.0765 0.0765
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0232 0.1019
Loa Loa (eye worm) glutaminase 2 0.0479 0.3021 0.3021
Schistosoma mansoni serine-rich repeat protein 0.0085 0.0484 0.1601
Schistosoma mansoni hypothetical protein 0.0027 0.0105 0.0348
Brugia malayi calpain 7 0.0019 0.0059 0.0059
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0232 0.0767
Echinococcus granulosus GPCR family 3 C terminal 0.0012 0.001 0.0045
Loa Loa (eye worm) inositol-1 0.0036 0.0169 0.0169
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0059 0.0195
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0061 0.0326 0.1433
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0481 0.3037 0.2963
Brugia malayi Calcitonin receptor-like protein seb-1 0.0129 0.0765 0.0765
Brugia malayi hypothetical protein 0.0022 0.0074 0.0074
Plasmodium vivax ataxin-2 like protein, putative 0.0022 0.0074 0.3337
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0232 0.0767
Mycobacterium ulcerans glutaminase 0.0479 0.3021 0.2901
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0027 0.0105 1
Trypanosoma brucei polo-like protein kinase 0.0081 0.0459 0.1344
Loa Loa (eye worm) MH2 domain-containing protein 0.0099 0.0575 0.0575
Trypanosoma cruzi hypothetical protein, conserved 0.0481 0.3037 1
Trichomonas vaginalis CAMK family protein kinase 0.0081 0.0459 0.0358
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0089 0.051 0.2242
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0027 0.0105 0.0463
Trichomonas vaginalis CAMK family protein kinase 0.0081 0.0459 0.0358
Trichomonas vaginalis CAMK family protein kinase 0.0081 0.0459 0.0358
Loa Loa (eye worm) transcription factor SMAD2 0.0099 0.0575 0.0575
Loa Loa (eye worm) glutaminase 0.0479 0.3021 0.3021
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.008 0.0449 0.1485
Loa Loa (eye worm) latrophilin receptor protein 2 0.0041 0.0197 0.0197
Loa Loa (eye worm) glutamate receptor 0.0072 0.0402 0.0402
Brugia malayi Inositol-1 0.0036 0.0169 0.0169
Trypanosoma cruzi PAB1-binding protein , putative 0.0022 0.0074 0.0052
Schistosoma mansoni hypothetical protein 0.0041 0.0197 0.0652
Loa Loa (eye worm) hypothetical protein 0.0046 0.0228 0.0228
Echinococcus multilocularis calpain family protein 1, d 0.0046 0.0228 0.1005
Echinococcus multilocularis SWI:SNF matrix associated 0.0027 0.0105 0.0463
Plasmodium vivax hypothetical protein, conserved 0.0027 0.0105 1
Entamoeba histolytica protein kinase, putative 0.002 0.0061 0.0002
Leishmania major hypothetical protein, conserved 0.0022 0.0074 0.0052
Brugia malayi Cache domain containing protein 0.0073 0.0405 0.0405
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0129 0.0765 0.0765
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0012 0.001 0.001
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0041 0.0197 0.0867
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0232 0.0232
Loa Loa (eye worm) brahma associated protein 0.0027 0.0105 0.0105
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0169 0.037
Trypanosoma cruzi hypothetical protein, conserved 0.0481 0.3037 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0061 0.0326 0.1433
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0169 0.0064
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0158 0.0955 0.316
Trichomonas vaginalis CAMK family protein kinase 0.0081 0.0459 0.0358
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0169 0.037
Brugia malayi Receptor family ligand binding region containing protein 0.0019 0.0054 0.0054
Echinococcus granulosus metabotropic glutamate receptor 5 0.0089 0.051 0.2242
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0066 0.0358 0.0358
Echinococcus granulosus GPCR family 2 0.0041 0.0197 0.0867
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0065 0.0353 0.1169
Loa Loa (eye worm) hypothetical protein 0.0065 0.0353 0.0353
Echinococcus multilocularis calpain A 0.0068 0.0374 0.1647
Brugia malayi calpain family protein 1 0.0065 0.0353 0.0353
Brugia malayi serine/threonine-protein kinase plk-2 0.0081 0.0459 0.0459
Loa Loa (eye worm) hypothetical protein 0.0089 0.051 0.051
Brugia malayi glutaminase DH11.1 0.0479 0.3021 0.3021
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0169 0.037
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0019 0.0054 0.0054
Echinococcus granulosus voltage dependent calcium channel subunit 0.0363 0.2273 1
Echinococcus granulosus calpain 0.0019 0.0059 0.0259
Echinococcus granulosus SWI:SNF matrix associated 0.0027 0.0105 0.0463
Onchocerca volvulus 0.0046 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.0019 0.0054 0.0054
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0081 0.0459 0.202
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0169 0.0743
Loa Loa (eye worm) hypothetical protein 0.0012 0.001 0.001
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0169 1
Loa Loa (eye worm) calpain family protein 1 0.0046 0.0228 0.0228
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0232 0.1019
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0481 0.3037 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0232 0.1019
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0082 0.0466 0.1541
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0041 0.0197 0.0867
Trichomonas vaginalis CAMK family protein kinase 0.0081 0.0459 0.0358
Echinococcus multilocularis SWI:SNF matrix associated 0.0027 0.0105 0.0463
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0363 0.2273 1
Brugia malayi hypothetical protein 0.0014 0.0025 0.0025
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0081 0.0459 0.0459
Entamoeba histolytica serine/threonine protein kinase, putative 0.0081 0.0459 0.0403
Schistosoma mansoni hypothetical protein 0.0041 0.0197 0.0652
Echinococcus granulosus calpain 7 C02 family 0.0019 0.0059 0.0259
Brugia malayi N-terminal motif family protein 0.0182 0.1108 0.1108
Loa Loa (eye worm) calpain 0.0019 0.0059 0.0059
Chlamydia trachomatis DNA topoisomerase I 0.0027 0.0105 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0182 0.0182
Brugia malayi calpain 5 0.0019 0.0059 0.0059
Brugia malayi Latrophilin receptor protein 2 0.0041 0.0197 0.0197
Trypanosoma brucei PAB1-binding protein , putative 0.0022 0.0074 0.0052
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0081 0.0459 0.202
Trypanosoma cruzi PAB1-binding protein , putative 0.0022 0.0074 0.0052
Schistosoma mansoni metabotropic glutamate receptor 0.0061 0.0326 0.1078
Echinococcus multilocularis calpain 7 (C02 family) 0.0019 0.0059 0.0259
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0169 0.0064
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0041 0.0197 0.0867
Schistosoma mansoni cellular tumor antigen P53 0.0038 0.0182 0.0602
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0169 0.037
Brugia malayi metabotropic glutamate receptor type 2 0.0035 0.0162 0.0162

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 uM Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay ChEMBL. 23294828

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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