Detailed information for compound 1079700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.464 | Formula: C20H31NO4
  • H donors: 2 H acceptors: 2 LogP: 3.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC([C@H](C(=O)OC(C)(C)C)N[C@H]1c2ccccc2OC([C@@H]1O)(C)C)C
  • InChi: 1S/C20H31NO4/c1-12(2)15(18(23)25-19(3,4)5)21-16-13-10-8-9-11-14(13)24-20(6,7)17(16)22/h8-12,15-17,21-22H,1-7H3/t15-,16+,17-/m1/s1
  • InChiKey: VGLJCHLBLTZFKA-IXDOHACOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATP-binding cassette, sub-family B (MDR/TAP), member 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica P-glycoprotein 5, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) multidrug resistance protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium falciparum multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum ko:K05659 ATP-binding cassette, subfamily B (MDR/TAP), member 4, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania infantum p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania donovani ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 3, putative Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium vivax multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Cryptosporidium parvum ATP-binding cassette transporter Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi multidrug resistance protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium yoelii multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania major p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium berghei multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania braziliensis p-glycoprotein-like protein,ABC transporter-like protein,multidrug resistance protein-like protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania mexicana p-glycoprotein-like protein,ABC transporter-like protein,multidrug resistance protein-like protein Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 3, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Candida albicans potential ABC transporter similar to S. cerevisiae STE6 (YKL209C) involved in peptide pheromone export Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Neospora caninum ATP-binding cassette, sub-family B (MDR/TAP), member 4, related Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Onchocerca volvulus Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania mexicana p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus 5'partial|ATP binding cassette sub family B Get druggable targets OG5_126596 All targets in OG5_126596
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, half transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Bile salt export pump, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum ATP-binding cassette sub-family B member 5, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette sub family B Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, half transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-5 Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Neospora caninum hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium knowlesi multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni smdr2 Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2 Get druggable targets OG5_126596 All targets in OG5_126596
Chlamydia trachomatis ABC transporter ATP binding protein/permease Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania infantum ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi ABC transporter family protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis taga, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2 Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glyco protein 6, putative Get druggable targets OG5_126596 All targets in OG5_126596
Cryptosporidium hominis ATP-binding cassette protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania donovani p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
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 lysine specific demethylase 5A 0.0039 0.2235 0.2821
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0391 0.0391
Leishmania major hypothetical protein, conserved 0.0026 0.1185 0.1513
Schistosoma mansoni hypothetical protein 0.0032 0.1656 0.2116
Loa Loa (eye worm) hypothetical protein 0.0032 0.1656 0.1656
Giardia lamblia Kinase, PLK 0.0103 0.7827 1
Echinococcus granulosus peregrin 0.0032 0.1656 0.209
Brugia malayi chromobox protein homolog 3 0.0043 0.2591 0.2591
Trichomonas vaginalis conserved hypothetical protein 0.003 0.1514 0.1934
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0103 0.7827 0.7827
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0391 0.0391
Loa Loa (eye worm) hypothetical protein 0.0055 0.3612 0.3612
Loa Loa (eye worm) PHD-finger family protein 0.0032 0.1656 0.1656
Loa Loa (eye worm) hypothetical protein 0.0026 0.1185 0.1185
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.2235 0.2821
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.7827 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0391 0.0494
Brugia malayi jmjC domain containing protein 0.0039 0.2235 0.2235
Loa Loa (eye worm) hypothetical protein 0.0034 0.1794 0.1794
Brugia malayi jmjC domain containing protein 0.0105 0.7924 0.7924
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.3612 0.3612
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.4589 0.4589
Loa Loa (eye worm) hypothetical protein 0.0043 0.2591 0.2591
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0391 0.0494
Plasmodium vivax hypothetical protein, conserved 0.0032 0.1656 1
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.3319 0.4241
Echinococcus granulosus PHD finger protein rhinoceros 0.0032 0.1656 0.209
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.7827 1
Trichomonas vaginalis chromobox protein, putative 0.0076 0.5484 0.7007
Loa Loa (eye worm) hypothetical protein 0.0017 0.0391 0.0391
Echinococcus multilocularis PHD finger protein rhinoceros 0.0032 0.1656 0.209
Trichomonas vaginalis chromobox protein, putative 0.0046 0.2872 0.3669
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.7827 1
Schistosoma mansoni hypothetical protein 0.0017 0.0391 0.05
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.3319 0.4241
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.2591 0.2591
Trypanosoma brucei polo-like protein kinase 0.0103 0.7827 1
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.2735 0.3451
Onchocerca volvulus 0.0034 0.1794 0.1794
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.2591 0.3311
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.7827 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0103 0.7827 0.9878
Echinococcus granulosus chromobox protein 1 0.0076 0.5484 0.6922
Schistosoma mansoni jumonji domain containing protein 0.0083 0.6069 0.7754
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0105 0.7924 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.2235 0.2856
Onchocerca volvulus Serine\/threonine kinase homolog 0.0103 0.7827 0.7827
Echinococcus multilocularis GPCR, family 2 0.0017 0.0391 0.0494
Brugia malayi Bromodomain containing protein 0.0032 0.1656 0.1656
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0391 0.0494
Schistosoma mansoni kinase 0.0053 0.3437 0.4392
Brugia malayi PHD-finger family protein 0.0032 0.1656 0.1656
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.7827 1
Loa Loa (eye worm) heterochromatin protein 1 0.0076 0.5484 0.5484
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.1185 0.7154
Brugia malayi serine/threonine-protein kinase plk-2 0.0103 0.7827 0.7827
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0.1656 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.1185 0.7154
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0103 0.7827 0.9878
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0391 0.0494
Loa Loa (eye worm) hypothetical protein 0.0037 0.2121 0.2121
Schistosoma mansoni chromobox protein 0.0076 0.5484 0.7007
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.7827 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.2235 0.2856
Trichomonas vaginalis chromobox protein, putative 0.0076 0.5484 0.7007
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.1185 0.7154
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.7827 1
Trichomonas vaginalis conserved hypothetical protein 0.003 0.1514 0.1934
Echinococcus multilocularis chromobox protein 1 0.0076 0.5484 0.6922
Brugia malayi hypothetical protein 0.0026 0.1185 0.1185
Plasmodium falciparum phd finger protein, putative 0.0032 0.1656 1
Schistosoma mansoni hypothetical protein 0.0017 0.0391 0.05
Echinococcus multilocularis peregrin 0.0032 0.1656 0.209
Echinococcus granulosus GPCR family 2 0.0017 0.0391 0.0494
Schistosoma mansoni chromobox protein 0.0076 0.5484 0.7007
Entamoeba histolytica serine/threonine protein kinase, putative 0.0103 0.7827 1
Schistosoma mansoni hypothetical protein 0.0037 0.2121 0.271
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.2872 0.2872
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0032 0.1656 0.2116
Loa Loa (eye worm) hypothetical protein 0.0055 0.3624 0.3624
Echinococcus granulosus jumonji domain containing protein 0.0044 0.2735 0.3451
Brugia malayi hypothetical protein 0.0017 0.0375 0.0375
Schistosoma mansoni hypothetical protein 0.0017 0.0391 0.05
Schistosoma mansoni hypothetical protein 0.0017 0.0391 0.05
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.1185 0.7154
Brugia malayi Heterochromatin protein 1 0.0076 0.5484 0.5484
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.3612 0.3612
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.2121 0.2121
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.7827 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.7827 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0105 0.7924 1
Echinococcus multilocularis chromobox protein 1 0.0076 0.5484 0.6922
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0.1656 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0103 0.7827 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.3612 0.3612
Echinococcus granulosus chromobox protein 1 0.0076 0.5484 0.6922
Onchocerca volvulus Alhambra homolog 0.0032 0.1656 0.1656
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0391 0.0391
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.2591 0.3311
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.2235 0.2235
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.7827 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.2872 0.3669

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 5.87 SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay. Same assay as CHEMBL914418 ChEMBL. No reference

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

No literature references available for this target.

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