Detailed information for compound 376565

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1000.31 | Formula: C58H85N3O11
  • H donors: 5 H acceptors: 6 LogP: 7.78 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]1C[C@@H](C)CC2=C(NCCCC/C=C\[C@]3(O)CC[C@@]4([C@]3(C)CC[C@]3(C4CC=C4[C@]3(C)CCC3(C4)OCCO3)C)C)C(=O)C=C(C2=O)NC(=O)/C(=C/C=C\[C@@H]([C@H](C/C(=C/[C@H]([C@@H]1O)C)/C)OC(=O)N)OC)/C
  • InChi: 1S/C58H85N3O11/c1-36-30-39(4)49(63)46(69-10)33-37(2)31-41-48(43(62)34-42(50(41)64)61-51(65)38(3)16-15-17-44(68-9)45(32-36)72-52(59)66)60-27-14-12-11-13-20-57(67)25-22-55(7)47-19-18-40-35-58(70-28-29-71-58)26-23-53(40,5)54(47,6)21-24-56(55,57)8/h13,15-18,20,30,34,37,39,44-47,49,60,63,67H,11-12,14,19,21-29,31-33,35H2,1-10H3,(H2,59,66)(H,61,65)/b17-15-,20-13-,36-30+,38-16+/t37-,39+,44-,45-,46-,47?,49-,53-,54-,55-,56-,57-/m0/s1
  • InChiKey: CDRVFJHXZMCBNV-WTLBWRFKSA-N  

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
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0166 0.2488 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0166 0.2488 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0166 0.2488 1
Echinococcus granulosus Na:K ATPase alpha subunit 0.0351 0.8862 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.6101 0.6101
Brugia malayi Membrane calcium atpase protein 3 0.0133 0.135 0.135
Schistosoma mansoni ATPase 0.0166 0.2488 0.1315
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0384 1 1
Plasmodium vivax calcium-transporting ATPase, putative 0.0166 0.2488 0.5
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0331 0.8173 0.5
Trichomonas vaginalis cation-transporting ATPase, putative 0.0166 0.2488 1
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0331 0.8173 0.8173
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0166 0.2488 1
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0166 0.2488 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0351 0.8862 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0384 1 1
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0166 0.2488 0.1514
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0166 0.2488 1
Onchocerca volvulus 0.0384 1 0.5
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0166 0.2488 0.1514
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0351 0.8862 1
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0166 0.2488 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0166 0.2488 0.1514
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0166 0.2488 1
Leishmania major calcium motive p-type ATPase, putative 0.0133 0.135 0.4509
Plasmodium vivax P-type ATPase4, putative 0.0166 0.2488 0.5
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0133 0.135 0.4509
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0133 0.135 0.4509
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0166 0.2488 1
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0166 0.2488 0.1514
Toxoplasma gondii P-type ATPase4, putative 0.0166 0.2488 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0166 0.2488 1
Brugia malayi E1-E2 ATPase family protein 0.0105 0.0416 0.0416
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0166 0.2488 1
Loa Loa (eye worm) hypothetical protein 0.0218 0.4303 0.4303
Leishmania major calcium-translocating P-type ATPase 0.0166 0.2488 1
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0166 0.2488 0.1514
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0166 0.2488 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0166 0.2488 0.1514
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0166 0.2488 0.1514
Loa Loa (eye worm) hypothetical protein 0.0279 0.6375 0.6375
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0133 0.135 0.135
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0113 0.066 0.5
Loa Loa (eye worm) hypothetical protein 0.0384 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0166 0.2488 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0133 0.135 0.4509
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0166 0.2488 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.2488 0.2488
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0166 0.2488 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0384 1 1
Loa Loa (eye worm) E1-E2 ATPase 0.0105 0.0416 0.0416
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0166 0.2488 1
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0166 0.2488 1
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0166 0.2488 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0133 0.135 0.4509
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0166 0.2488 0.1956
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0166 0.2488 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0166 0.2488 1
Leishmania major P-type ATPase, putative 0.0133 0.135 0.4509
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0351 0.8862 0.8685
Trichomonas vaginalis cation-transporting ATPase, putative 0.0166 0.2488 1
Schistosoma mansoni ATPase 0.0166 0.2488 0.1315
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0166 0.2488 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.0133 0.135 0.4509
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0331 0.8173 0.8173
Trichomonas vaginalis cation-transporting ATPase, putative 0.0166 0.2488 1
Leishmania major calcium-transporting ATPase, putative 0.0133 0.135 0.4509
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0133 0.135 0.4509

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1 uM Compound was evaluated for cytotoxicity against LNCaP prostate cancer cells ChEMBL. 10866406
IC50 (functional) > 1 uM Compound was evaluated for cytotoxicity against LNCaP prostate cancer cells ChEMBL. 10866406

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10866406

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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