Detailed information for compound 1763849

Basic information

Technical information
  • TDR Targets ID: 1763849
  • Name: 3-hydroxy-N-[(1R,4R,8R,14R,17R,21R)-8-[(3-hyd roxyquinoline-2-carbonyl)amino]-3,13,16,26-te tramethyl-4,17-bis(methylsulfanylmethyl)-2,5, 9,12,15,18,22,25-octaoxo-6,19-dioxa-28,29-dit hia-3,10,13,16,23,26-hexazabicyclo[12.12.4]tr iacontan-21-yl]quinoline-2-carboxamide
  • MW: 1125.28 | Formula: C48H56N10O14S4
  • H donors: 6 H acceptors: 14 LogP: 2.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSC[C@H]1C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N([C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)CSC)NC(=O)c1nc2ccccc2cc1O)C
  • InChi: 1S/C48H56N10O14S4/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-74-6)48(70)72-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-71-47(69)33(21-73-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+/m1/s1
  • InChiKey: HWSKCSXHYYOCIG-ZRBWWFCKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-hydroxy-N-[(1R,4R,8R,14R,17R,21R)-8-[[(3-hydroxy-2-quinolyl)-oxomethyl]amino]-3,13,16,26-tetramethyl-4,17-bis[(methylthio)methyl]-2,5,9,12,15,18,22,25-octaoxo-6,19-dioxa-28,29-dithia-3,10,13,16,23,26-hexazabicyclo[12.12.4]triacontan-21-yl]-2-quinolinecarboxamide
  • 3-hydroxy-N-[(1R,4R,8R,14R,17R,21R)-8-[(3-hydroxyquinoline-2-carbonyl)amino]-2,5,9,12,15,18,22,25-octaketo-3,13,16,26-tetramethyl-4,17-bis[(methylthio)methyl]-6,19-dioxa-28,29-dithia-3,10,13,16,23,26-hexazabicyclo[12.12.4]triacontan-21-yl]quinaldamide
  • 3-hydroxy-N-[(1R,4R,8R,14R,17R,21R)-8-[(3-hydroxyquinolin-2-yl)carbonylamino]-3,13,16,26-tetramethyl-4,17-bis(methylsulfanylmethyl)-2,5,9,12,15,18,22,25-octaoxo-6,19-dioxa-28,29-dithia-3,10,13,16,23,26-hexazabicyclo[12.12.4]triacontan-21-yl]quinoline-2-carboxamide

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
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0238 0.1271 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0238 0.1271 0.1271
Schistosoma mansoni sodium-dependent amino acid transporter 0.0238 0.1271 0.1271
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0238 0.1271 0.1271
Echinococcus multilocularis sodium and chloride dependent glycine 0.0238 0.1271 0.1271
Echinococcus multilocularis microtubule associated protein 2 0.0702 0.4747 0.4747
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0404 0.2509 0.1419
Schistosoma mansoni sodium/chloride dependent transporter 0.0238 0.1271 0.1271
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0238 0.1271 0.5
Echinococcus multilocularis serotonin transporter 0.1404 1 1
Loa Loa (eye worm) hypothetical protein 0.1404 1 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0238 0.1271 0.1271
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1404 1 1
Echinococcus multilocularis serotonin receptor 0.0156 0.0653 0.0653
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0238 0.1271 0.0661
Echinococcus multilocularis serotonin receptor 0.0156 0.0653 0.0653
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0238 0.1271 0.1271
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0238 0.1271 0.1271
Echinococcus multilocularis biogenic amine (5HT) receptor 0.039 0.2405 0.2405
Echinococcus multilocularis sodium and chloride dependent glycine 0.0238 0.1271 0.1271
Treponema pallidum sodium- and chloride- dependent transporter 0.1404 1 0.5
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0238 0.1271 0.1271
Loa Loa (eye worm) hypothetical protein 0.0238 0.1271 0.0661
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0238 0.1271 0.0661
Loa Loa (eye worm) hypothetical protein 0.0238 0.1271 0.0661
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0238 0.1271 0.1271
Plasmodium vivax hypothetical protein, conserved 0.0238 0.1271 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.1271 0.0661
Echinococcus granulosus microtubule associated protein 2 0.0702 0.4747 0.4747
Loa Loa (eye worm) hypothetical protein 0.1404 1 1
Loa Loa (eye worm) hypothetical protein 0.0238 0.1271 0.0661
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0238 0.1271 0.1271
Loa Loa (eye worm) hypothetical protein 0.0238 0.1271 0.0661
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0238 0.1271 0.1271
Loa Loa (eye worm) hypothetical protein 0.1404 1 1
Loa Loa (eye worm) hypothetical protein 0.0238 0.1271 0.0661
Schistosoma mansoni sodium/chloride dependent transporter 0.0238 0.1271 0.1271
Loa Loa (eye worm) hypothetical protein 0.0238 0.1271 0.0661
Onchocerca volvulus 0.1404 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0238 0.1271 0.1271
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0238 0.1271 0.5
Plasmodium vivax amine transporter, putative 0.0238 0.1271 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0238 0.1271 0.1271
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0404 0.2509 0.5
Plasmodium falciparum amino acid transporter, putative 0.0238 0.1271 0.5
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0238 0.1271 0.1271
Trypanosoma brucei C-8 sterol isomerase, putative 0.0404 0.2509 0.5
Loa Loa (eye worm) norepinephrine transporter 0.1404 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0404 0.2509 0.5
Loa Loa (eye worm) serotonin transporter b 0.1404 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0702 0.4747 0.4747
Loa Loa (eye worm) solute carrier family 6 member 4 0.1404 1 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.1031 0.0404
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0238 0.1271 0.1271
Echinococcus granulosus sodium and chloride dependent glycine 0.0238 0.1271 0.1271
Echinococcus granulosus sodium and chloride dependent glycine 0.0238 0.1271 0.1271
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0238 0.1271 0.5
Plasmodium falciparum transporter, putative 0.0238 0.1271 0.5
Loa Loa (eye worm) hypothetical protein 0.0404 0.2509 0.1986
Schistosoma mansoni sodium/chloride dependent transporter 0.1404 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0238 0.1271 0.1271
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.0653 0.0653
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.0653 0.0653
Echinococcus granulosus biogenic amine 5HT receptor 0.039 0.2405 0.2405
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0238 0.1271 0.1271
Toxoplasma gondii hypothetical protein 0.0238 0.1271 0.5
Echinococcus granulosus serotonin transporter 0.1404 1 1
Toxoplasma gondii hypothetical protein 0.0238 0.1271 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.039 0.2405 0.2405

Activities

Activity type Activity value Assay description Source Reference
LC50 (functional) = 7.55 uM Cytotoxicity against human HT-29 cells after 72 hrs by sulforhodamine B assay ChEMBL. 23746132

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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