Detailed information for compound 140621

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.327 | Formula: C25H18Cl2N2O4
  • H donors: 1 H acceptors: 3 LogP: 6.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)Cn1nc(c(c1C(=O)O)Cc1cc2OCOc2cc1Cl)c1ccccc1
  • InChi: 1S/C25H18Cl2N2O4/c26-18-8-4-5-15(9-18)13-29-24(25(30)31)19(23(28-29)16-6-2-1-3-7-16)10-17-11-21-22(12-20(17)27)33-14-32-21/h1-9,11-12H,10,13-14H2,(H,30,31)
  • InChiKey: DOMPWTSDHIQDOH-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
Rattus norvegicus Endothelin receptor ET-B Starlite/ChEMBL References
Rattus norvegicus Endothelin receptor ET-A 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Onchocerca volvulus Endothelin receptor ET-B   442 aa 445 aa 20.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0027 0.0516 0.0516
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0027 0.0516 0.1051
Schistosoma mansoni nuclear receptor 0.0013 0.015 0.015
Schistosoma mansoni thyroid hormone receptor 0.0027 0.0516 0.0516
Schistosoma mansoni tar DNA-binding protein 0.0186 0.4541 0.4541
Schistosoma mansoni ferritin 0.0008 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0014 0.0189 0.0324
Echinococcus multilocularis muscleblind protein 1 0.0152 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0027 0.0516 0.1051
Schistosoma mansoni tar DNA-binding protein 0.0186 0.4541 0.4541
Schistosoma mansoni apoferritin-2 0.0008 0.0033 0.0033
Leishmania major hypothetical protein, conserved 0.0025 0.0448 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0537 0.1097
Loa Loa (eye worm) hypothetical protein 0.0014 0.0189 0.0324
Brugia malayi ecdysone receptor 0.0013 0.015 0.0242
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0013 0.015 0.0236
Loa Loa (eye worm) hypothetical protein 0.0027 0.0516 0.1051
Loa Loa (eye worm) hypothetical protein 0.0014 0.0189 0.0324
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.0516 0.1057
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0027 0.0516 0.0516
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.0516 0.1057
Brugia malayi tailless protein 0.0013 0.015 0.0242
Echinococcus granulosus Nuclear hormone receptor HR96 0.0013 0.015 0.015
Echinococcus granulosus Nuclear hormone receptor HR96 0.0013 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Loa Loa (eye worm) hypothetical protein 0.0152 0.3686 0.81
Echinococcus granulosus expressed protein 0.0008 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0027 0.0516 0.1051
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Loa Loa (eye worm) nuclear hormone receptor 0.0013 0.015 0.0236
Schistosoma mansoni zinc finger protein 0.0013 0.015 0.015
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0027 0.0516 0.0516
Brugia malayi nuclear hormone receptor 0.0013 0.015 0.0242
Echinococcus granulosus tar DNA binding protein 0.0186 0.4541 0.4541
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0027 0.0516 0.1057
Schistosoma mansoni coup transcription factor 0.0027 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0025 0.0448 0.0899
Brugia malayi steroid hormone receptor 0.0027 0.0516 0.1057
Schistosoma mansoni apoferritin-2 0.0008 0.0033 0.0033
Onchocerca volvulus 0.0027 0.0516 0.9466
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0448 0.5
Schistosoma mansoni nuclear receptor 0.0013 0.015 0.015
Brugia malayi TAR-binding protein 0.0186 0.4541 1
Onchocerca volvulus 0.0028 0.0537 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0013 0.015 0.015
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.1176 1
Schistosoma mansoni cpg binding protein 0.003 0.0578 0.0578
Treponema pallidum bacterioferrin (TpF1) 0.0008 0.0033 0.5
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0008 0.0033 0.5
Brugia malayi Nuclear hormone receptor E75 0.0013 0.015 0.0242
Onchocerca volvulus Protein ultraspiracle homolog 0.0027 0.0516 0.9466
Brugia malayi RNA binding protein 0.0186 0.4541 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0027 0.0516 0.1057
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0027 0.0516 0.0516
Echinococcus granulosus ferritin 0.0008 0.0033 0.0033
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0027 0.0516 0.0516
Loa Loa (eye worm) DR-78 0.0013 0.015 0.0236
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0186 0.4541 1
Trichomonas vaginalis ferritin, putative 0.0008 0.0033 0.5
Echinococcus granulosus nuclear receptor nhr 48 0.0013 0.015 0.015
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0027 0.0516 0.1051
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0516 0.1051
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0027 0.0516 0.1051
Schistosoma mansoni ferritin light chain 0.0008 0.0033 0.0033
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0013 0.015 0.015
Brugia malayi nuclear receptor NHR-67 0.0013 0.015 0.0242
Schistosoma mansoni ferritin 0.0008 0.0033 0.0033
Echinococcus granulosus muscleblind protein 0.0152 0.3686 0.3686
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0008 0.0033 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0189 0.0324
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0103 0.0103
Schistosoma mansoni steroid hormone receptor ad4bp 0.0027 0.0516 0.0516
Schistosoma mansoni cpg binding protein 0.0028 0.0537 0.0537
Schistosoma mansoni nuclear receptor nhr-48 0.0013 0.015 0.015
Brugia malayi hypothetical protein 0.0013 0.015 0.0242
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0013 0.015 0.015
Brugia malayi hypothetical protein 0.0016 0.0226 0.0412
Schistosoma mansoni ferritin 0.0008 0.0033 0.0033
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0448 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0027 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0014 0.0189 0.0324
Brugia malayi orphan nuclear receptor NR2E1 0.0013 0.015 0.0242
Loa Loa (eye worm) hypothetical protein 0.0152 0.3686 0.81
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0027 0.0516 0.0516
Echinococcus multilocularis dnaJ subfamily B 0.04 1 1
Brugia malayi hypothetical protein 0.0014 0.0189 0.033
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0014 0.0189 0.0189
Echinococcus multilocularis expressed protein 0.0008 0.0033 0.0033
Schistosoma mansoni nuclear hormone receptor 0.0013 0.015 0.015
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0027 0.0516 0.1051
Echinococcus granulosus cpg binding protein 0.003 0.0578 0.0578
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0027 0.0516 0.1051
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.0516 0.1057
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Schistosoma mansoni nuclear hormone receptor 0.0027 0.0516 0.0516
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0014 0.0189 0.0324
Schistosoma mansoni ferritin 0.0008 0.0033 0.0033
Echinococcus multilocularis nuclear receptor nhr 48 0.0013 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Brugia malayi hypothetical protein 0.0014 0.0189 0.033
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0448 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.0516 0.1057
Echinococcus multilocularis thyroid hormone receptor alpha 0.0027 0.0516 0.0516
Onchocerca volvulus Bile acid receptor homolog 0.0027 0.0516 0.9466
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Brugia malayi Nuclear hormone receptor E75 0.0013 0.015 0.0242
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Echinococcus multilocularis cpg binding protein 0.003 0.0578 0.0578
Schistosoma mansoni cpg binding protein 0.003 0.0578 0.0578
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0013 0.015 0.015
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0027 0.0516 0.0516
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0014 0.0189 0.0189
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0027 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Schistosoma mansoni tar DNA-binding protein 0.0186 0.4541 0.4541
Echinococcus multilocularis ferritin 0.0008 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Brugia malayi Nuclear hormone receptor-like 1 0.0014 0.0189 0.033
Echinococcus multilocularis ecdysone induced protein 78C 0.0027 0.0516 0.0516
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1338 0.1338
Brugia malayi hypothetical protein 0.0025 0.0448 0.0904
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0044 0.0044
Loa Loa (eye worm) TAR-binding protein 0.0186 0.4541 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0027 0.0516 0.9466
Echinococcus granulosus FTZ F1 alpha 0.0027 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0027 0.0516 0.1051
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0027 0.0516 0.0516
Brugia malayi RNA recognition motif domain containing protein 0.0186 0.4541 1
Brugia malayi Muscleblind-like protein 0.0152 0.3686 0.8101
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0027 0.0516 0.1051
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0013 0.015 0.015
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0027 0.0516 0.1051
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0027 0.0516 0.0516
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0013 0.015 0.015
Schistosoma mansoni hypothetical protein 0.04 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0027 0.0516 0.0516
Loa Loa (eye worm) RNA binding protein 0.0186 0.4541 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0516 0.1051
Schistosoma mansoni hypothetical protein 0.0011 0.0103 0.0103
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0013 0.015 0.0242
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Brugia malayi photoreceptor-specific nuclear receptor 0.0027 0.0516 0.1057
Schistosoma mansoni thyroid hormone receptor 0.0027 0.0516 0.0516
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0013 0.015 0.015
Mycobacterium ulcerans bacterioferritin BfrB 0.0008 0.0033 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0.0033 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0027 0.0516 0.1057
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0027 0.0516 0.1057
Echinococcus multilocularis muscleblind protein 0.0152 0.3686 0.3686
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0013 0.015 0.015
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0013 0.015 0.015
Brugia malayi nuclear hormone receptor family member nhr-6 0.0013 0.015 0.0242
Loa Loa (eye worm) hypothetical protein 0.0027 0.0516 0.1051
Echinococcus multilocularis FTZ F1 alpha 0.0027 0.0516 0.0516
Brugia malayi Nuclear hormone receptor-like 1 0.0014 0.0189 0.033
Brugia malayi hypothetical protein 0.0013 0.015 0.0242
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0448 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0027 0.0516 0.0516
Loa Loa (eye worm) nuclear receptor NHR-67 0.0013 0.015 0.0236
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0027 0.0516 0.1057
Brugia malayi nuclear receptor RXR 0.0014 0.0189 0.033
Schistosoma mansoni nuclear hormone receptor 0.0013 0.015 0.015
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0027 0.0516 0.0516
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0027 0.0516 0.0516
Brugia malayi nuclear hormone receptor family member odr-7 0.0013 0.015 0.0242
Loa Loa (eye worm) steroid hormone receptor 0.0027 0.0516 0.1051
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0014 0.0189 0.0189
Brugia malayi ecdysteroid receptor 0.0027 0.0516 0.1057
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0027 0.0516 0.0516
Mycobacterium ulcerans bacterioferritin BfrA 0.0008 0.0033 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.015 0.0236
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0027 0.0516 0.0516
Brugia malayi conserved hypotetical protein 0.0013 0.015 0.0242
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.0516 0.1057
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0027 0.0516 0.1057
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0027 0.0516 0.1057
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0027 0.0516 0.1057
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0027 0.0516 0.0516
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0027 0.0516 0.0516
Brugia malayi Nuclear hormone receptor-like 1 0.0027 0.0516 0.1057
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.0516 0.1057
Brugia malayi nuclear hormone receptor 0.0027 0.0516 0.1057
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0027 0.0516 0.0516
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0027 0.0516 0.0516
Echinococcus multilocularis tar DNA binding protein 0.0186 0.4541 0.4541
Schistosoma mansoni tar DNA-binding protein 0.0186 0.4541 0.4541
Brugia malayi nuclear receptor NHR-88 0.0027 0.0516 0.1057
Schistosoma mansoni ferritin light chain 0.0008 0.0033 0.0033
Schistosoma mansoni retinoic acid receptor RXR 0.0027 0.0516 0.0516
Schistosoma mansoni tar DNA-binding protein 0.0186 0.4541 0.4541
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0027 0.0516 0.1051
Brugia malayi CXXC zinc finger family protein 0.0028 0.0537 0.1103
Brugia malayi nuclear receptor RXR 0.0013 0.015 0.0242
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0014 0.0189 0.0189
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0013 0.015 0.015
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0008 0.0033 0.5
Brugia malayi nuclear receptor NHR-88 0.0013 0.015 0.0242
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0103 0.0103

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM In vitro binding affinity to endothelin B receptor in rat cerebellum ChEMBL. 11086733
IC50 (binding) = 11 nM In vitro binding affinity to endothelin B receptor in rat cerebellum ChEMBL. 11086733
IC50 (binding) = 17 nM In vitro binding affinity to endothelin A receptor in rat heart ventricles ChEMBL. 11086733
IC50 (binding) = 17 nM In vitro binding affinity to endothelin A receptor in rat heart ventricles ChEMBL. 11086733

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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