Detailed information for compound 377357

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1154.02 | Formula: C43H69N4O32-
  • H donors: 21 H acceptors: 24 LogP: -10.63 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]([C@H](C1OC(C[C@H]([C@@H]1NC(=O)NCC1OC(CC(=O)N[C@H](C(=O)O)CCC(=O)O)C(C(C1O)O)O)O)(O[C@@H]1[C@@H](O)C(CO)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](CO)OC(C(C1O[C@@H]1O[C@@H](C)[C@H](C(C1O)O)O)NC(=O)C)O)C(=O)[O-])O)O
  • InChi: 1S/C43H70N4O32/c1-11-24(57)29(62)31(64)39(72-11)77-35-23(45-12(2)51)38(68)74-19(10-50)33(35)76-40-32(65)36(28(61)18(9-49)75-40)79-43(41(69)70)6-14(52)22(34(78-43)25(58)15(53)8-48)47-42(71)44-7-17-27(60)30(63)26(59)16(73-17)5-20(54)46-13(37(66)67)3-4-21(55)56/h11,13-19,22-36,38-40,48-50,52-53,57-65,68H,3-10H2,1-2H3,(H,45,51)(H,46,54)(H,55,56)(H,66,67)(H,69,70)(H2,44,47,71)/p-1/t11-,13-,14+,15+,16?,17?,18?,19-,22-,23?,24?,25+,26?,27?,28-,29?,30?,31?,32-,33+,34?,35?,36-,38?,39-,40?,43?/m0/s1
  • InChiKey: GVQCSYXNJKPHHM-LWXFOGEVSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Entamoeba histolytica hypothetical protein 0.0038 0.0361 0.1146
Loa Loa (eye worm) hypothetical protein 0.0055 0.0557 0.4896
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0002 0.0002
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0208 0.0661
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0208 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0208 0.0661
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0275 0.315 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.059 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.0134 0.6421
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0134 1
Echinococcus multilocularis expressed conserved protein 0.0098 0.1064 0.1064
Echinococcus multilocularis Niemann Pick C1 protein 0.0104 0.1138 0.1138
Loa Loa (eye worm) hypothetical protein 0.0019 0.0134 0.1175
Loa Loa (eye worm) hypothetical protein 0.0019 0.0134 0.1175
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0208 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0361 0.0361
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0208 1
Echinococcus multilocularis dnaJ subfamily B 0.0432 0.5001 0.5001
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0208 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0208 1
Echinococcus granulosus Niemann Pick C1 protein 0.0149 0.1664 0.3326
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0439 0.1394
Onchocerca volvulus 0.003 0.0271 1
Schistosoma mansoni hypothetical protein 0.0038 0.0361 0.0722
Brugia malayi hypothetical protein 0.0038 0.0361 0.3171
Entamoeba histolytica hypothetical protein 0.0038 0.0361 0.1146
Brugia malayi Probable ATP-dependent helicase DHX35 0.0038 0.0362 0.3182
Giardia lamblia Rrm3p helicase 0.0275 0.315 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0208 0.0661
Schistosoma mansoni hypothetical protein 0.0043 0.042 0.084
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0275 0.315 1
Echinococcus granulosus sterol regulatory element binding protein 0.0045 0.0439 0.0878
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0134 1
Schistosoma mansoni cpg binding protein 0.003 0.0271 0.0541
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0122 0.5844
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0275 0.315 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.0671 0.1342
Entamoeba histolytica hypothetical protein 0.0038 0.0361 0.1146
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0002 0.0004
Echinococcus multilocularis protein patched 0.0045 0.0439 0.0439
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0106 0.1157 0.2313
Loa Loa (eye worm) hypothetical protein 0.0025 0.0208 0.183
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0024 0.0048
Echinococcus multilocularis cpg binding protein 0.0032 0.0291 0.0291
Loa Loa (eye worm) hypothetical protein 0.0019 0.0134 0.1175
Schistosoma mansoni cpg binding protein 0.0032 0.0291 0.0582
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0134 0.6421
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0361 0.0722
Entamoeba histolytica hypothetical protein, conserved 0.0275 0.315 1
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0275 0.315 0.6298
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0002 0.0004
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0208 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0024 0.0024
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0134 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0134 0.1175
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0104 0.1138 0.3613
Schistosoma mansoni hypothetical protein 0.0275 0.315 0.6298
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.315 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0275 0.315 1
Loa Loa (eye worm) DEAH box polypeptide 35 0.0038 0.0362 0.3182
Echinococcus granulosus Protein patched homolog 1 0.0045 0.0439 0.0878
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0275 0.315 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0208 0.183
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0208 0.0661
Loa Loa (eye worm) hypothetical protein 0.0025 0.0208 0.183
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0208 0.0661
Echinococcus multilocularis protein dispatched 1 0.0051 0.0513 0.0513
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0275 0.315 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0361 0.0722
Echinococcus granulosus Niemann Pick C1 protein 0.0104 0.1138 0.2276
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0122 0.5844
Schistosoma mansoni hypothetical protein 0.0043 0.042 0.084
Brugia malayi Niemann-Pick C1 protein precursor 0.0104 0.1138 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0439 0.3857
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0208 0.183
Schistosoma mansoni hypothetical protein 0.0043 0.042 0.084
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0122 0.5844
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.0439 0.3857
Schistosoma mansoni patched 1 0.0045 0.0439 0.0878
Onchocerca volvulus 0.0025 0.0208 0.7697
Entamoeba histolytica hypothetical protein 0.0038 0.0361 0.1146
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0208 0.0661
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0002 0.0004
Entamoeba histolytica DNA repair and recombination protein, putative 0.0275 0.315 1
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0023 0.0198
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0275 0.315 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0208 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0275 0.315 0.315
Loa Loa (eye worm) hypothetical protein 0.0104 0.1138 1
Echinococcus granulosus dnaJ subfamily B 0.0432 0.5001 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0362 0.3182
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0024 0.021
Schistosoma mansoni hypothetical protein 0.0432 0.5001 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0208 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0208 0.183
Schistosoma mansoni cpg binding protein 0.0032 0.0291 0.0582
Loa Loa (eye worm) hypothetical protein 0.0019 0.0134 0.1175
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0208 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0208 0.183
Brugia malayi CHE-14 protein 0.0045 0.0439 0.3857
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0271 0.2378
Schistosoma mansoni hypothetical protein 0.0043 0.042 0.084
Echinococcus granulosus expressed conserved protein 0.0098 0.1064 0.2127
Echinococcus granulosus cpg binding protein 0.0032 0.0291 0.0582
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0002 0.0002
Echinococcus multilocularis sterol regulatory element binding protein 0.0045 0.0439 0.0439
Brugia malayi CXXC zinc finger family protein 0.003 0.0271 0.2378
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0122 0.5844
Echinococcus multilocularis Niemann Pick C1 protein 0.0149 0.1664 0.1664

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 250 mM Ability to inhibit the binding of P-selectin glycoprotein ligand 1 (PSGL-1) fusion protein to immobilized soluble P-selectin in a P-selectin assay. ChEMBL. 11931610

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.