Detailed information for compound 215739

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 595.452 | Formula: C25H24Cl2N4O7S
  • H donors: 2 H acceptors: 5 LogP: 4.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cc(cc(c1Oc1ccc(c(c1)S(=O)(=O)N1C2CCC1CC1(C2)CCCO1)O)Cl)n1ncc(=O)[nH]c1=O
  • InChi: 1S/C25H24Cl2N4O7S/c26-18-8-16(30-24(34)29-22(33)13-28-30)9-19(27)23(18)38-17-4-5-20(32)21(10-17)39(35,36)31-14-2-3-15(31)12-25(11-14)6-1-7-37-25/h4-5,8-10,13-15,32H,1-3,6-7,11-12H2,(H,29,33,34)
  • InChiKey: JHJHCOACTCIKNP-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 thyroid hormone receptor, alpha Starlite/ChEMBL References
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_156853 All targets in OG5_156853
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, alpha 451 aa 372 aa 25.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0097 0.1305 0.5244
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0097 0.1305 0.3557
Entamoeba histolytica iron-containing superoxide dismutase 0.0059 0.053 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.2436 1
Mycobacterium ulcerans superoxide dismutase [Fe] SodA 0.0059 0.053 0.0475
Schistosoma mansoni thyroid hormone receptor 0.0176 0.2938 1
Trypanosoma cruzi iron superoxide dismutase, putative 0.0059 0.053 0.1445
Brugia malayi Superoxide dismutase, mitochondrial precursor, putative 0.0059 0.053 0.0831
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0097 0.1305 1
Plasmodium vivax superoxide dismutase [Fe], putative 0.0059 0.053 0.4063
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0097 0.1305 0.4329
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0097 0.1305 0.3557
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0059 0.053 0.5
Loa Loa (eye worm) hypothetical protein 0.0299 0.5471 0.9948
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0097 0.1305 0.3557
Trypanosoma brucei iron superoxide dismutase 0.0059 0.053 0.1445
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0097 0.1305 1
Toxoplasma gondii superoxide dismutase 0.0059 0.053 0.3785
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0037 0.0058 0.0448
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0483 0.9247 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0097 0.1305 0.3557
Wolbachia endosymbiont of Brugia malayi superoxide dismutase, SodA 0.0059 0.053 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0312 0.5737 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0519 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0301 0.55 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0097 0.1305 0.5244
Trichomonas vaginalis superoxide dismutase, putative 0.0059 0.053 0.5
Trichomonas vaginalis superoxide dismutase, putative 0.0059 0.053 0.5
Toxoplasma gondii superoxide dismutase SOD2 0.0059 0.053 0.3785
Plasmodium falciparum superoxide dismutase [Fe] 0.0059 0.053 1
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0059 0.053 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.053 0.0867
Schistosoma mansoni hypothetical protein 0.0152 0.2436 0.8255
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0212 0.3669 1
Leishmania major iron superoxide dismutase, putative 0.0059 0.053 0.1445
Chlamydia trachomatis superoxide dismutase 0.0059 0.053 1
Trypanosoma cruzi iron superoxide dismutase A, mitochondrial 0.0059 0.053 0.1445
Trypanosoma brucei iron superoxide dismutase 0.0059 0.053 0.1445
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0097 0.1305 0.4329
Echinococcus multilocularis thyroid hormone receptor alpha 0.0176 0.2938 1
Trypanosoma cruzi iron superoxide dismutase, putative 0.0059 0.053 0.1445
Loa Loa (eye worm) PDE1B protein 0.0097 0.1305 0.2291
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.55 0.9582
Trypanosoma cruzi iron superoxide dismutase, putative 0.0059 0.053 0.1445
Trichomonas vaginalis superoxide dismutase [mn], putative 0.0059 0.053 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.2436 0.8255
Echinococcus granulosus manganese superoxide dismutase 0.0059 0.053 0.1985
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0058 0.0448
Trypanosoma brucei iron superoxide dismutase A, mitochondrial 0.0059 0.053 0.1445
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0059 0.053 0.5
Leishmania major iron superoxide dismutase, putative 0.0059 0.053 0.1445
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0097 0.1305 0.4329
Mycobacterium tuberculosis Superoxide dismutase [FE] SodA 0.0059 0.053 0.0514
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0037 0.0058 0.1102
Plasmodium falciparum protoporphyrinogen oxidase 0.0037 0.0058 0.1102
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.0059 0.053 1
Leishmania major UDP-galactopyranose mutase 0.0037 0.0058 0.0159
Leishmania major cAMP-specific phosphodiesterase, putative 0.0212 0.3669 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0058 0.0448
Trypanosoma cruzi UDP-galactopyranose mutase 0.0037 0.0058 0.0159
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.55 0.9582
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0097 0.1305 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0037 0.0058 0.1102
Toxoplasma gondii superoxide dismutase SOD3 0.0059 0.053 0.3785
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0097 0.1305 0.2195
Trichomonas vaginalis iron superoxide dismutase A, putative 0.0059 0.053 0.5
Trypanosoma cruzi iron superoxide dismutase, putative 0.0041 0.0141 0.0385
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0037 0.0058 0.0448
Leishmania major iron superoxide dismutase 0.0059 0.053 0.1445
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0212 0.3669 1
Trypanosoma cruzi iron superoxide dismutase A, mitochondrial 0.0059 0.053 0.1445
Mycobacterium leprae Probable superoxide dismutase SodA 0.0059 0.053 1
Schistosoma mansoni superoxide dismutase [mn] 0.0059 0.053 0.1638
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.0041 0.0141 0.1758
Schistosoma mansoni thyroid hormone receptor 0.0176 0.2938 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0037 0.0058 0.0159
Echinococcus multilocularis manganese superoxide dismutase 0.0059 0.053 0.1638
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.0059 0.053 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 62 nM Effective concentration of the compound binding towards TRbeta1 in E25B2 cells (agonistic activity) ChEMBL. 12565933
EC50 (binding) = 62 nM Effective concentration of the compound binding towards TRbeta1 in E25B2 cells (agonistic activity) ChEMBL. 12565933
EC50 (binding) = 1.5 uM Effective concentration of the compound binding towards TRalpha in E25B2 cells (agonistic activity) ChEMBL. 12565933
EC50 (binding) = 1.5 uM Effective concentration of the compound binding towards TRalpha in E25B2 cells (agonistic activity) ChEMBL. 12565933
IC50 (binding) = 9.11 Inhibition of human thyroid hormone receptor beta 1 ChEMBL. 17524652
Ki (binding) = 0.28 nM Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor ChEMBL. 12565933
Ki (binding) = 0.28 nM Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor ChEMBL. 12565933
Log IC50 (binding) = 9.11 Inhibition of human thyroid hormone receptor beta 1 ChEMBL. 17524652
Ratio (binding) = 86 Selectivity of the compound measured as ratio of TRalpha Ki/TRbeta Ki ChEMBL. 12565933
Ratio (binding) = 86 Selectivity of the compound measured as ratio of TRalpha Ki/TRbeta Ki ChEMBL. 12565933

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

2 literature references were collected for this gene.

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