Detailed information for compound 1643370

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 670.385 | Formula: C23H32IN2O11P
  • H donors: 4 H acceptors: 5 LogP: -0.77 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(/C=C\c2ccc(c(c2)OP(=O)(O)O)OC)cc(c1OC)I.COC(=O)CN.COC(=O)CN
  • InChi: 1S/C17H18IO7P.2C3H7NO2/c1-22-14-7-6-11(9-15(14)25-26(19,20)21)4-5-12-8-13(18)17(24-3)16(10-12)23-2;2*1-6-3(5)2-4/h4-10H,1-3H3,(H2,19,20,21);2*2,4H2,1H3/b5-4-;;
  • InChiKey: ZJVOGQXTJSSSBY-WNCVTPEDSA-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
Trichomonas vaginalis D-aminoacylase, putative 0.003 0.0918 1
Trypanosoma cruzi oligopeptidase b 0.0041 0.1565 0.307
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0099 0.4845 0.4845
Echinococcus granulosus beta LACTamase domain containing family member 0.003 0.0918 0.1802
Trypanosoma brucei oligopeptidase b 0.0041 0.1565 0.307
Loa Loa (eye worm) hypothetical protein 0.003 0.0918 0.1261
Leishmania major hypothetical protein, conserved 0.0019 0.0315 0.0619
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.003 0.0918 0.0918
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0035 0.1197 0.2349
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0041 0.1565 0.307
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0099 0.4845 1
Trypanosoma cruzi hypothetical protein, conserved 0.003 0.0918 0.1802
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.003 0.0918 0.146
Mycobacterium ulcerans lipase LipD 0.003 0.0918 0.5868
Trichomonas vaginalis D-aminoacylase, putative 0.003 0.0918 1
Mycobacterium ulcerans esterase/lipase LipP 0.003 0.0918 0.5868
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0041 0.1565 1
Treponema pallidum NADH oxidase 0.0014 0 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0014 0 0.5
Brugia malayi hypothetical protein 0.0019 0.0315 0.0619
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0035 0.1197 0.1903
Mycobacterium tuberculosis Conserved protein 0.003 0.0918 0.0918
Mycobacterium tuberculosis Conserved protein 0.003 0.0918 0.0918
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.1446 0.2365
Mycobacterium tuberculosis Probable conserved lipoprotein 0.003 0.0918 0.0918
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0089 0.4282 0.4282
Brugia malayi glutathione reductase 0.0039 0.1446 0.2838
Plasmodium falciparum ataxin-2 like protein, putative 0.0019 0.0315 0.218
Leishmania major hypothetical protein, conserved 0.003 0.0918 0.1802
Mycobacterium tuberculosis Probable reductase 0.0089 0.4282 0.4282
Trypanosoma cruzi trypanothione reductase, putative 0.0039 0.1446 0.2838
Echinococcus granulosus prolyl endopeptidase 0.0104 0.5097 1
Mycobacterium ulcerans beta-lactamase 0.003 0.0918 0.5868
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0089 0.4282 0.8565
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0041 0.1565 0.307
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0089 0.4282 0.4282
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.003 0.0918 0.0918
Plasmodium vivax glutathione reductase, putative 0.0039 0.1446 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0035 0.1197 0.1844
Loa Loa (eye worm) hypothetical protein 0.003 0.0918 0.1261
Loa Loa (eye worm) beta-lactamase 0.003 0.0918 0.1261
Plasmodium falciparum glutathione reductase 0.0039 0.1446 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0019 0.0315 0.218
Brugia malayi Thioredoxin reductase 0.0039 0.1446 0.2838
Onchocerca volvulus Prolyl endopeptidase homolog 0.0104 0.5097 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0035 0.1197 0.2349
Loa Loa (eye worm) hypothetical protein 0.003 0.0918 0.1261
Echinococcus multilocularis prolyl endopeptidase 0.0104 0.5097 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0019 0.0315 0.0619
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.003 0.0918 0.1802
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.1446 0.2838
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0035 0.1197 0.2349
Echinococcus multilocularis beta LACTamase domain containing family member 0.003 0.0918 0.1802
Loa Loa (eye worm) hypothetical protein 0.003 0.0918 0.1261
Loa Loa (eye worm) hypothetical protein 0.003 0.0918 0.1261
Mycobacterium tuberculosis Probable oxidoreductase 0.0099 0.4845 0.4845
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0035 0.1197 0.2349
Brugia malayi beta-lactamase family protein 0.003 0.0918 0.1802
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0104 0.5097 0.8102
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0041 0.1565 0.307
Trichomonas vaginalis penicillin-binding protein, putative 0.003 0.0918 1
Trichomonas vaginalis esterase, putative 0.003 0.0918 1
Trypanosoma brucei trypanothione reductase 0.0039 0.1446 0.2838
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0089 0.4282 0.4282
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0039 0.1446 0.1446
Trypanosoma brucei hypothetical protein, conserved 0.003 0.0918 0.1802
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0035 0.1197 0.1903
Trypanosoma brucei PAB1-binding protein , putative 0.0019 0.0315 0.0619
Mycobacterium tuberculosis Probable lipase LipD 0.003 0.0918 0.0918
Trypanosoma brucei prolyl oligopeptidase, putative 0.0041 0.1565 0.307
Plasmodium falciparum thioredoxin reductase 0.0039 0.1446 1
Mycobacterium tuberculosis Probable lipase LipE 0.003 0.0918 0.0918
Toxoplasma gondii thioredoxin reductase 0.0039 0.1446 0.2838
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0089 0.4282 0.4282
Mycobacterium tuberculosis Probable hydrolase 0.003 0.0918 0.0918
Plasmodium vivax hypothetical protein, conserved 0.003 0.0918 0.6349
Toxoplasma gondii ABC1 family protein 0.003 0.0918 0.1802
Mycobacterium tuberculosis Probable dehydrogenase 0.0089 0.4282 0.4282
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.003 0.0918 0.5868
Toxoplasma gondii LsmAD domain-containing protein 0.0019 0.0315 0.0619
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0041 0.1565 0.1647
Brugia malayi prolyl oligopeptidase family protein 0.0104 0.5097 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.1446 0.2838
Mycobacterium tuberculosis Probable esterase LipL 0.003 0.0918 0.0918
Trichomonas vaginalis penicillin-binding protein, putative 0.003 0.0918 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.003 0.0918 0.146
Trypanosoma brucei prolyl endopeptidase 0.0104 0.5097 1
Trypanosoma cruzi hypothetical protein, conserved 0.003 0.0918 0.1802
Loa Loa (eye worm) glutathione reductase 0.0039 0.1446 0.2365
Mycobacterium tuberculosis Probable peptidase 0.0041 0.1565 0.1565
Trypanosoma cruzi PAB1-binding protein , putative 0.0019 0.0315 0.0619
Mycobacterium ulcerans hypothetical protein 0.003 0.0918 0.5868
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.1446 1
Brugia malayi beta-lactamase family protein 0.003 0.0918 0.1802
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0041 0.1565 0.307
Trypanosoma cruzi oligopeptidase b 0.0041 0.1565 0.307
Trypanosoma cruzi prolyl endopeptidase 0.0104 0.5097 1
Brugia malayi beta-lactamase 0.003 0.0918 0.1802
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0041 0.1565 0.1565
Loa Loa (eye worm) hypothetical protein 0.003 0.0918 0.1261
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0035 0.1197 0.2349
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0014 0 0.5
Mycobacterium tuberculosis Conserved protein 0.003 0.0918 0.0918
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0104 0.5097 0.8102
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.003 0.0918 0.1261
Toxoplasma gondii prolyl endopeptidase 0.0104 0.5097 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0035 0.1197 0.1903
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0104 0.5097 1
Leishmania major oligopeptidase b 0.0041 0.1565 0.307
Plasmodium vivax ataxin-2 like protein, putative 0.0019 0.0315 0.218
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0093 0.4482 0.4482
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0099 0.4845 0.4845
Loa Loa (eye worm) hypothetical protein 0.0104 0.5097 1
Trichomonas vaginalis D-aminoacylase, putative 0.003 0.0918 1
Leishmania major trypanothione reductase 0.0039 0.1446 0.2838
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.0026 ug ml-1 Growth inhibition of mouse P388 cells after 48 hrs by Z1 Beckman/Coulter particle counter analysis ChEMBL. 22324723
GI50 (functional) = 0.16 ug ml-1 Growth inhibition of human BxPC3 cells after 48 hrs by sulforhodamine B assay ChEMBL. 22324723

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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