Detailed information for compound 1260885

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 761.95 | Formula: C39H47N5O7S2
  • H donors: 2 H acceptors: 5 LogP: 7.63 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1CC1(OC)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NC(CSc1ccccc1)CCN(C)C
  • InChi: 1S/C39H47N5O7S2/c1-42(2)23-20-31(28-52-33-11-6-5-7-12-33)40-35-19-18-34(26-36(35)44(46)47)53(48,49)41-38(45)29-14-16-32(17-15-29)43-24-21-39(51-4,22-25-43)27-30-10-8-9-13-37(30)50-3/h5-19,26,31,40H,20-25,27-28H2,1-4H3,(H,41,45)
  • InChiKey: YTDTWJFCCHKDOW-UHFFFAOYSA-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
Homo sapiens BCL2-like 1 Starlite/ChEMBL References

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
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0137 0.1035 0.87
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0063 0.0205 0.0219
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0879 0.9382 0.9381
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0047 0.0018 0.0019
Echinococcus multilocularis geminin 0.0514 0.5275 0.5623
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0934 1 1
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0074 0.0323 0.0305
Giardia lamblia Rrm3p helicase 0.0879 0.9382 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0879 0.9382 1
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0067 0.0243 0.0259
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0047 0.0018 0.0019
Schistosoma mansoni hypothetical protein 0.0067 0.0243 0.0259
Toxoplasma gondii hypothetical protein 0.0151 0.1187 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.2107 0.6308
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0047 0.0018 0.0019
Plasmodium falciparum DNA polymerase alpha catalytic subunit A 0.0048 0.0031 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0934 1 1
Schistosoma mansoni hypothetical protein 0.0067 0.0243 0.0259
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0074 0.0323 0.0326
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0232 0.2107 0.6696
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0869 0.9272 0.9883
Schistosoma mansoni apoptosis regulator bax 0.0067 0.0243 0.0259
Mycobacterium ulcerans hypothetical protein 0.0492 0.5027 0.5
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0067 0.0243 0.0774
Trichomonas vaginalis DNA polymerase II, putative 0.0074 0.0323 0.0326
Schistosoma mansoni hypothetical protein 0.0879 0.9382 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0879 0.9382 0.9381
Schistosoma mansoni hypothetical protein 0.0342 0.334 0.356
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0879 0.9382 0.9381
Echinococcus granulosus geminin 0.0514 0.5275 0.5623
Echinococcus granulosus snurportin 1 0.0342 0.334 0.356
Brugia malayi DNA polymerase family B containing protein 0.0047 0.0018 0.0058
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0879 0.9382 0.9381
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0074 0.0323 0.0305
Entamoeba histolytica hypothetical protein, conserved 0.0879 0.9382 1
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0047 0.0018 0.0019
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0169 0.1395 0.1487
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0067 0.0243 0.0259
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0047 0.0018 0.0055
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0169 0.1395 0.1487
Schistosoma mansoni hypothetical protein 0.0514 0.5275 0.5623
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0169 0.1395 0.1487
Brugia malayi hypothetical protein 0.0324 0.3137 1
Giardia lamblia DNA polymerase alpha subunit A 0.0143 0.1103 0.1158
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0131 0.097 0.0954
Entamoeba histolytica DNA repair and recombination protein, putative 0.0879 0.9382 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0442 0.4465 0.4455
Loa Loa (eye worm) hypothetical protein 0.0067 0.0243 0.0727
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0835 0.8887 0.9472
Echinococcus multilocularis snurportin 1 0.0342 0.334 0.356
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0879 0.9382 1
Loa Loa (eye worm) apoptosis regulator protein 0.0067 0.0243 0.0727
Brugia malayi RNA, U transporter 1 0.0091 0.0518 0.165
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0879 0.9382 0.9381
Mycobacterium tuberculosis Conserved hypothetical protein 0.0492 0.5027 0.5
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0047 0.0018 0.0019
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0879 0.9382 0.9381
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0342 0.334 1
Brugia malayi DNA polymerase alpha catalytic subunit 0.0137 0.1035 0.33
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0047 0.0018 0.0019
Brugia malayi DNA polymerase delta catalytic subunit 0.0047 0.0018 0.0058
Schistosoma mansoni hypothetical protein 0.0514 0.5275 0.5623
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0047 0.0018 0.0019
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0442 0.4465 0.4455
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0442 0.4465 0.4455
Loa Loa (eye worm) hypothetical protein 0.0324 0.3137 0.9392
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0835 0.8887 0.9472
Plasmodium vivax DNA polymerase alpha, putative 0.0137 0.1035 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0131 0.097 0.0954
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0074 0.0323 0.0305
Schistosoma mansoni hypothetical protein 0.0067 0.0243 0.0259
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0047 0.0018 0.0019
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0131 0.097 0.0954
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0048 0.0031 0.0014
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0047 0.0018 0.0019
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0934 1 1
Onchocerca volvulus 0.0324 0.3137 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0879 0.9382 0.9381
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0067 0.0243 0.0259
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.016 0.1293 0.1277
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0047 0.0018 0.0058
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0131 0.097 0.0954
Trichomonas vaginalis conserved hypothetical protein 0.0879 0.9382 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6.824 Inhibition of Bcl-XL ChEMBL. 20728251

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.

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