Detailed information for compound 1745757

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1017.34 | Formula: C53H92N8O11
  • H donors: 4 H acceptors: 10 LogP: 7.34 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C1=O)C)C(C)C)CC(C)C)C)C(O)(C)C)[C@H](CC)C)C)C1CCCCC1)C
  • InChi: 1S/C53H92N8O11/c1-18-32(9)38-49(67)58(15)40(30(5)6)45(63)54-36(28-29(3)4)48(66)60(17)43(53(12,13)71)52(70)72-42(33(10)19-2)51(69)59(16)41(31(7)8)46(64)56-39(35-24-21-20-22-25-35)50(68)57(14)34(11)47(65)61-27-23-26-37(61)44(62)55-38/h29-43,71H,18-28H2,1-17H3,(H,54,63)(H,55,62)(H,56,64)/t32-,33-,34+,36-,37-,38-,39-,40-,41-,42+,43+/m0/s1
  • InChiKey: LUHVMRPDAAASAC-GSHCQLSTSA-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 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
Plasmodium berghei 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
Trichomonas vaginalis ATP-binding cassette transporter, 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
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 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
Plasmodium vivax multidrug resistance protein 1, putative 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
Neospora caninum hypothetical protein 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
Trichomonas vaginalis ATP-binding cassette transporter, putative 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
Trichomonas vaginalis taga, 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
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, 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
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
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, 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
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 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
Entamoeba histolytica P-glycoprotein-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
Leishmania infantum p-glycoprotein 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
Cryptosporidium hominis ATP-binding cassette protein 3 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
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, 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
Trichomonas vaginalis ABC transporter, putative 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
Leishmania donovani p-glycoprotein 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
Trichomonas vaginalis ATP-binding cassette transporter, 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
Loa Loa (eye worm) hypothetical 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
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 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
Trichomonas vaginalis abcb9, 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
Plasmodium yoelii 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
Brugia malayi ABC transporter family 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
Chlamydia trachomatis ABC transporter ATP binding protein/permease 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
Entamoeba histolytica P-glycoprotein-2 Get druggable targets OG5_126596 All targets in OG5_126596
Onchocerca volvulus 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
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 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 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-glyco protein 6, 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
Trichomonas vaginalis ABC transporter, half transporter, 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
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
Leishmania donovani ATP-binding cassette protein subfamily B, member 2, 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
Trichomonas vaginalis abcb9, 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 abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein 5, 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
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, 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
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, 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
Loa Loa (eye worm) multidrug resistance protein 3 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 multilocularis multidrug resistance protein 1 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma japonicum ko:K05659 ATP-binding cassette, subfamily B (MDR/TAP), member 4, 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
Schistosoma mansoni multidrug resistance protein 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
Plasmodium knowlesi multidrug resistance protein 1, 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
Entamoeba histolytica P-glycoprotein-2 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
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 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 p-glycoprotein 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
Trichomonas vaginalis ABC transporter, half transporter, 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
Schistosoma japonicum Multidrug resistance protein 1, putative 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
Schistosoma japonicum Multidrug resistance protein 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
Leishmania mexicana p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni smdr2 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
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
Brugia malayi Pre-SET motif family protein 0.0033 0.0031 0.0031
Brugia malayi hypothetical protein 0.0017 0.0007 0.0007
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0031 0.0031
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0003 0.0003
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0046 0.0052 0.0052
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0031 0.0031
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0031 0.0031
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0821 0.1237 0.1237
Echinococcus multilocularis sodium bile acid cotransporter 0.6546 1 1
Onchocerca volvulus 0.026 0.0378 0.0378
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0821 0.1237 0.1237
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0003 0.0003
Brugia malayi Pre-SET motif family protein 0.0228 0.033 0.033
Schistosoma mansoni sodium-bile acid cotransporter 0.3892 0.5937 0.5937
Loa Loa (eye worm) hypothetical protein 0.0033 0.0031 0.0031
Schistosoma mansoni hypothetical protein 0.0015 0.0003 0.0003
Echinococcus granulosus microtubule associated protein 2 0.0757 0.1138 0.1138
Schistosoma mansoni hypothetical protein 0.0015 0.0003 0.0003
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0038 0.0038
Echinococcus granulosus tumor protein p63 0.037 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0046 0.0052 0.0052
Echinococcus granulosus sodium bile acid cotransporter 0.6546 1 1
Echinococcus granulosus GPCR family 2 0.0015 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0038 0.0038 0.0038
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0021 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0029 0.0029
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0063 0.0063
Entamoeba histolytica hypothetical protein 0.0038 0.0038 1
Leishmania major hypothetical protein, conserved 0.0027 0.0021 1
Entamoeba histolytica hypothetical protein 0.0038 0.0038 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.6546 1 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0013 0 0.5
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0821 0.1237 0.1237
Onchocerca volvulus 0.0054 0.0063 0.0063
Onchocerca volvulus 0.6546 1 1
Brugia malayi Protein kinase domain containing protein 0.0821 0.1237 0.1237
Plasmodium vivax SET domain protein, putative 0.0033 0.0031 1
Echinococcus multilocularis GPCR, family 2 0.0015 0.0003 0.0003
Schistosoma mansoni sodium-bile acid cotransporter related 0.6546 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.6546 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0027 0.0021 0.0021
Echinococcus granulosus sodium bile acid cotransporter 0.6546 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0046 0.0052 0.0052
Brugia malayi latrophilin 2 splice variant baaae 0.0032 0.0029 0.0029
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0003 0.0003
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0821 0.1237 0.1237
Trichomonas vaginalis set domain proteins, putative 0.026 0.0378 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0821 0.1237 0.1237
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0046 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0015 0.0003 0.0003
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0021 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0003 0.0003
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0031 0.0031
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0003 0.0003
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0038 0.0038
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.0015 0.0003 0.0003
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0021 0.7021
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0003 0.0003
Onchocerca volvulus 0.0033 0.0031 0.0031
Entamoeba histolytica hypothetical protein 0.0038 0.0038 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0228 0.033 0.033
Schistosoma mansoni microtubule-associated protein tau 0.0757 0.1138 0.1138
Echinococcus multilocularis microtubule associated protein 2 0.0757 0.1138 0.1138
Brugia malayi hypothetical protein 0.0038 0.0038 0.0038
Schistosoma mansoni hypothetical protein 0.0015 0.0003 0.0003
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0029 0.0029
Echinococcus granulosus sodium bile acid cotransporter 0.6546 1 1
Entamoeba histolytica hypothetical protein 0.0038 0.0038 1
Echinococcus multilocularis tumor protein p63 0.037 0.0547 0.0547
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0021 0.7021
Schistosoma mansoni sodium-bile acid cotransporter related 0.2655 0.4043 0.4043
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0031 1
Schistosoma mansoni serine/threonine protein kinase 0.0821 0.1237 0.1237
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0031 0.0031
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0021 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0021 1
Brugia malayi hypothetical protein 0.0027 0.0021 0.0021
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.0032 0.0029 0.0029
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0021 0.5
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0821 0.1237 0.1237
Echinococcus multilocularis sodium bile acid cotransporter 0.6546 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0003 0.0003

Activities

Activity type Activity value Assay description Source Reference
IC20 (binding) = 1.17 uM Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells. ChEMBL. 10891114
IC50 (binding) > 2.91 uM Human MDR1 Pgp inhibitory activity by using standard calcein-AM efflux method with the human leukemia CEM cells. ChEMBL. 10891114
MIC (functional) = 0.4 ug ml-1 Minimum growth-inhibitory concentration against S. cerevisiae ATCC 9763 by agar dilution method by the suspension of a fungi containing ~5 x 10e (7) cells/mL. ChEMBL. 10891114

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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