Detailed information for compound 1866004

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 904.22 | Formula: C41H42ClNO20
  • H donors: 10 H acceptors: 14 LogP: 2.09 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@@H](C2)NC(=O)OCc2ccc(c(c2)Cl)O[C@@H]2O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
  • InChi: 1S/C41H42ClNO20/c1-14-29(46)19(43-40(56)59-13-15-6-7-20(18(42)8-15)62-39-36(53)34(51)35(52)37(63-39)38(54)55)9-24(60-14)61-22-11-41(57,23(45)12-44)10-17-26(22)33(50)28-27(31(17)48)30(47)16-4-3-5-21(58-2)25(16)32(28)49/h3-8,14,19,22,24,29,34-37,39,44,46,48,50-53,57H,9-13H2,1-2H3,(H,43,56)(H,54,55)/t14-,19+,22-,24-,29+,34-,35-,36-,37+,39+,41-/m0/s1
  • InChiKey: YKNNLOOOOBQZFJ-OMTLOXDQSA-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
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0006 0.0029 0.5
Giardia lamblia Phospholipid-transporting ATPase IA, putative 0.0006 0.0029 0.5
Toxoplasma gondii P-type ATPase4, putative 0.0006 0.0029 0.5
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0006 0.0029 0.5
Toxoplasma gondii P-type ATPase PMA1 0.0006 0.0029 0.5
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0006 0.0029 0.5
Brugia malayi Probable cation-transporting ATPase C10C6.6 in chromosome IV 0.0006 0.0029 0.0029
Entamoeba histolytica phospholipid-transporting P-type ATPase, putative 0.0006 0.0029 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0079 1 1
Plasmodium vivax P-type ATPase4, putative 0.0006 0.0029 0.5
Entamoeba histolytica cation-transporting P-typeATPase, putative 0.0006 0.0029 0.5
Mycobacterium tuberculosis Probable metal cation transporter ATPase P-type CtpE 0.0006 0.0029 0.5
Trypanosoma brucei P-type H+-ATPase, putative 0.0006 0.0029 0.5
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0006 0.0029 1
Schistosoma mansoni cation-transporting ATPase 0.0006 0.0029 0.004
Plasmodium vivax calcium-transporting ATPase, putative 0.0006 0.0029 0.5
Trichomonas vaginalis cation-transporting ATPase, putative 0.0006 0.0029 0.5
Schistosoma mansoni eyes absent homolog 0.0058 0.719 1
Echinococcus granulosus copper transporting ATPase 1 0.0006 0.0029 1
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0006 0.0029 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0006 0.0029 0.5
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0006 0.0029 0.5
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0006 0.0029 0.5
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0006 0.0029 0.5
Echinococcus granulosus phospholipid transporting ATPase VA 0.0006 0.0029 1
Toxoplasma gondii cation-transporting atpase family protein 0.0006 0.0029 0.5
Loa Loa (eye worm) E1-E2 ATPase 0.0006 0.0029 0.0029
Entamoeba histolytica phospholipid-transporting P-type ATPase, putative 0.0006 0.0029 0.5
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0006 0.0029 0.5
Trypanosoma cruzi P-type H+-ATPase, putative 0.0006 0.0029 0.5
Trypanosoma cruzi copper-transporting ATPase, putative 0.0006 0.0029 0.5
Loa Loa (eye worm) hypothetical protein 0.0006 0.0029 0.0029
Trichomonas vaginalis phospholipid-transporting ATPase, putative 0.0006 0.0029 0.5
Echinococcus multilocularis copper transporting ATPase 1 0.0006 0.0029 1
Chlamydia trachomatis metal transport ATPase 0.0006 0.0029 0.5
Schistosoma mansoni cation-transporting atpase worm 0.0006 0.0029 0.004
Loa Loa (eye worm) calcium ATPase 0.0006 0.0029 0.0029
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0006 0.0029 0.0029
Trichomonas vaginalis cation-transporting ATPase, putative 0.0006 0.0029 0.5
Trypanosoma cruzi proton motive ATPase 1, putative 0.0006 0.0029 0.5
Trypanosoma brucei P-type H+-ATPase, putative 0.0006 0.0029 0.5
Mycobacterium ulcerans cation-transporter p-type ATPase B CtpB 0.0006 0.0029 0.5
Entamoeba histolytica plasma membrane calcium-transporting ATPase 1, putative 0.0006 0.0029 0.5
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0006 0.0029 0.5
Leishmania major proton motive ATPase, putative 0.0006 0.0029 0.5
Mycobacterium ulcerans metal cation transporter ATPase p-type CtpE 0.0006 0.0029 0.5
Echinococcus multilocularis phospholipid transporting ATPase VA 0.0006 0.0029 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0006 0.0029 0.5
Trichomonas vaginalis ATPase, class I, type 8B, putative 0.0006 0.0029 0.5
Mycobacterium leprae PROBABLE CATION-TRANSPORTER P-TYPE ATPASE B CTPB 0.0006 0.0029 0.5
Schistosoma mansoni copper ABC transporter ATPase 0.0006 0.0029 0.004
Mycobacterium ulcerans cation transporter p-type ATPase D CtpD 0.0006 0.0029 0.5
Toxoplasma gondii heavy metal translocating P-type ATPase subfamily protein 0.0006 0.0029 0.5
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0006 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0058 0.719 0.719
Schistosoma mansoni type V p-type atpase isoform 0.0006 0.0029 0.004
Trichomonas vaginalis cation-transporting ATPase, putative 0.0006 0.0029 0.5
Plasmodium vivax cation transporting ATPase, putative 0.0006 0.0029 0.5
Echinococcus multilocularis cation transporting ATPase 13A1 0.0006 0.0029 1
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0006 0.0029 0.5
Trypanosoma cruzi copper-transporting ATPase-like protein, putative 0.0006 0.0029 0.5
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0006 0.0029 0.5
Toxoplasma gondii haloacid dehalogenase family hydrolase domain-containing protein 0.0006 0.0029 0.5
Entamoeba histolytica phospholipid-transporting P-type ATPase, putative 0.0006 0.0029 0.5
Brugia malayi E1-E2 ATPase family protein 0.0006 0.0029 0.0029
Onchocerca volvulus 0.0006 0.0029 0.5
Echinococcus multilocularis phosphoserine phosphatase 0.0006 0.0029 1
Leishmania major P-type H -ATPase, putative 0.0006 0.0029 0.5
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0006 0.0029 0.5
Trichomonas vaginalis cation-transporting ATPase, putative 0.0006 0.0029 0.5
Mycobacterium tuberculosis Probable metal cation transporter P-type ATPase CtpV 0.0006 0.0029 0.5
Mycobacterium ulcerans metal cation-transporting p-type ATPase CtpC 0.0006 0.0029 0.5
Mycobacterium tuberculosis Cation transporter P-type ATPase a CtpA 0.0006 0.0029 0.5
Loa Loa (eye worm) hypothetical protein 0.0006 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0006 0.0029 0.0029
Echinococcus granulosus cation transporting atpase worm 0.0006 0.0029 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0006 0.0029 0.5
Leishmania major copper-transporting ATPase-like protein, putative 0.0006 0.0029 0.5
Loa Loa (eye worm) hypothetical protein 0.0006 0.0029 0.0029
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0006 0.0029 0.004
Mycobacterium tuberculosis Probable cation transporter P-type ATPase D CtpD 0.0006 0.0029 0.5
Plasmodium falciparum copper-transporting ATPase 0.0006 0.0029 0.5
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0006 0.0029 0.5
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0006 0.0029 0.5
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0006 0.0029 0.0029
Echinococcus multilocularis cation transporting ATPase 13A3 0.0006 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0029 0.0029
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0006 0.0029 0.5
Trypanosoma brucei copper-transporting ATPase-like protein, putative 0.0006 0.0029 0.5
Mycobacterium leprae Probable metal cation-transporting P-type ATPase C CtpC 0.0006 0.0029 0.5
Trypanosoma cruzi copper-transporting ATPase-like protein, putative 0.0006 0.0029 0.5
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0006 0.0029 0.5
Mycobacterium ulcerans cation transporter p-type ATPase a CtpA 0.0006 0.0029 0.5
Brugia malayi potential phospholipid-transporting ATPase IIB, putative 0.0006 0.0029 0.0029
Brugia malayi hypothetical protein 0.0006 0.0029 0.0029
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0006 0.0029 1
Trichomonas vaginalis ATPase, class VI, type 11C, putative 0.0006 0.0029 0.5
Echinococcus granulosus cation transporting ATPase 13A1 0.0006 0.0029 1
Echinococcus multilocularis phospholipid transporting ATPase IIB 0.0006 0.0029 1
Plasmodium vivax copper-transporting ATPase, putative 0.0006 0.0029 0.5
Echinococcus granulosus phospholipid transporting ATPase IIB 0.0006 0.0029 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0006 0.0029 0.5
Mycobacterium ulcerans cation-transporter ATPase I CtpI 0.0006 0.0029 0.5
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0006 0.0029 1
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0006 0.0029 0.5
Toxoplasma gondii phospholipid-translocating P-type ATPase, flippase subfamily protein 0.0006 0.0029 0.5
Schistosoma mansoni ATPase 0.0006 0.0029 0.004
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0006 0.0029 0.0029
Schistosoma mansoni cation-transporting atpase 13a1 (G-box binding protein) 0.0006 0.0029 0.004
Schistosoma mansoni cation-transporting atpase worm 0.0006 0.0029 0.004
Brugia malayi E1-E2 ATPase family protein 0.0006 0.0029 0.0029
Brugia malayi Na,K-ATPase alpha subunit 0.0006 0.0029 0.0029
Mycobacterium ulcerans metal cation transporter p-type ATPase, CtpV 0.0006 0.0029 0.5
Trypanosoma brucei cation-transporting ATPase, putative 0.0006 0.0029 0.5
Trypanosoma cruzi cation-transporting ATPase, putative 0.0006 0.0029 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.719 0.719
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0006 0.0029 0.5
Echinococcus multilocularis phosphoserine phosphatase 0.0006 0.0029 1
Schistosoma mansoni ATPase 0.0006 0.0029 0.004
Echinococcus multilocularis cation transporting atpase worm 0.0006 0.0029 1
Brugia malayi hypothetical protein 0.0058 0.719 0.719
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0006 0.0029 1
Trypanosoma cruzi phospholipid-transporting ATPase-like protein, putative 0.0006 0.0029 0.5
Toxoplasma gondii phospholipid-translocating P-type ATPase, flippase subfamily protein 0.0006 0.0029 0.5
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0006 0.0029 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0079 1 1
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0006 0.0029 0.5
Schistosoma mansoni atpase class VI type 11c 0.0006 0.0029 0.004
Echinococcus multilocularis phosphoserine phosphatase 0.0006 0.0029 1
Treponema pallidum hypothetical protein 0.0006 0.0029 0.5
Treponema pallidum cation-transporting ATPase, P-type 0.0006 0.0029 0.5
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0006 0.0029 0.5
Trichomonas vaginalis cation-transporting ATPase, putative 0.0006 0.0029 0.5
Trypanosoma cruzi P-type H+-ATPase, putative 0.0006 0.0029 0.5
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0006 0.0029 0.5
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0006 0.0029 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0006 0.0029 0.5
Trypanosoma cruzi copper-transporting ATPase-like protein, putative 0.0006 0.0029 0.5
Echinococcus multilocularis phosphoserine phosphatase 0.0006 0.0029 1
Leishmania major calcium-translocating P-type ATPase 0.0006 0.0029 0.5
Giardia lamblia Copper-transporting P-type ATPase 0.0006 0.0029 0.5
Echinococcus multilocularis phosphoserine phosphatase 0.0006 0.0029 1
Toxoplasma gondii haloacid dehalogenase family hydrolase domain-containing protein 0.0006 0.0029 0.5
Echinococcus granulosus cation transporting ATPase 13A3 0.0006 0.0029 1
Leishmania major P-type H -ATPase, putative 0.0006 0.0029 0.5
Echinococcus multilocularis phosphoserine phosphatase 0.0006 0.0029 1
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0006 0.0029 0.5
Schistosoma mansoni phosphoserine phosphatase 0.0006 0.0029 0.004

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17 uM Inhibitory activity was measured against murine L1210 leukemia cells. ChEMBL. 9733483
T1/2 (ADMET) = 55 min Half life period of the compound at 0.1 ug/mL concentration of prodrug in the presence of 200 ug/mL Beta-glucuronidase (E. coli) in plasma (from human/mice/rat) ChEMBL. 9733483

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 9733483

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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