Detailed information for compound 949002

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 962.614 | Formula: C45H36Cl4N6O10
  • H donors: 9 H acceptors: 9 LogP: 4.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 3
  • SMILES: N[C@@H]1Cc2c[nH]c3c2cccc3c2cc3[C@@H](NC(=O)[C@H](NC1=O)c1cc(Cl)c(c(c1)Cl)O)C(=O)N[C@H](c1cc(Cl)c(c(c1)Cl)O)C(=O)N(C)[C@@H](Cc1ccc(Oc(c2O)c3)cc1)C(=O)O
  • InChi: 1S/C45H36Cl4N6O10/c1-55-32(45(63)64)9-18-5-7-23(8-6-18)65-33-16-19-10-26(38(33)56)25-4-2-3-24-22(17-51-37(24)25)15-31(50)41(59)52-35(20-11-27(46)39(57)28(47)12-20)42(60)53-34(19)43(61)54-36(44(55)62)21-13-29(48)40(58)30(49)14-21/h2-8,10-14,16-17,31-32,34-36,51,56-58H,9,15,50H2,1H3,(H,52,59)(H,53,60)(H,54,61)(H,63,64)/t31-,32+,34-,35-,36-/m1/s1
  • InChiKey: ITEJDHVEYLBYQP-DDFLMXQMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
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
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0129 0.4545 0.5
Brugia malayi hypothetical protein 0.015 0.5564 0.5564
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0186 0.7249 1
Schistosoma mansoni hypothetical protein 0.0125 0.4375 1
Leishmania major hypothetical protein, conserved 0.0057 0.1182 0.5
Schistosoma mansoni hypothetical protein 0.007 0.1767 0.4038
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0186 0.7249 0.7249
Loa Loa (eye worm) hypothetical protein 0.0102 0.3289 0.3289
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0186 0.7249 0.7249
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0186 0.7249 1
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.1182 0.5
Trypanosoma brucei RNA helicase, putative 0.0125 0.4375 1
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.1182 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0186 0.7249 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0186 0.7249 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0244 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0186 0.7249 1
Loa Loa (eye worm) hypothetical protein 0.015 0.5564 0.5564
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0186 0.7249 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.3289 0.3289
Loa Loa (eye worm) MH2 domain-containing protein 0.0244 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0186 0.7249 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.3289 0.3289
Echinococcus granulosus GPCR family 2 0.0032 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.1767 0.1767
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0186 0.7249 1
Loa Loa (eye worm) hypothetical protein 0.007 0.1767 0.1767
Echinococcus multilocularis GPCR, family 2 0.0032 0 0.5
Onchocerca volvulus 0.0186 0.7249 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.3289 0.3289
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0186 0.7249 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0186 0.7249 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 uM Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity ChEMBL. 11473415
IC50 (binding) = 6 uM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 11473415

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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