Detailed information for compound 340873

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.207 | Formula: C18H13Cl2NO3
  • H donors: 3 H acceptors: 3 LogP: 5.32 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Nc1cc(Cl)c(c(c1)Cl)c1cccc2c1ccc(c2C)O
  • InChi: 1S/C18H13Cl2NO3/c1-9-11-3-2-4-13(12(11)5-6-16(9)22)17-14(19)7-10(8-15(17)20)21-18(23)24/h2-8,21-22H,1H3,(H,23,24)
  • InChiKey: HOFMVIZUUIREPR-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, beta Starlite/ChEMBL References
Homo sapiens thyroid hormone receptor, alpha 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
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Schistosoma mansoni hypothetical protein 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
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 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
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative 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
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 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
Loa Loa (eye worm) hypothetical protein 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 mansoni thyroid hormone receptor 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
Entamoeba histolytica hypothetical protein 0.008 0.1536 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.0585 0.0621
Brugia malayi latrophilin 2 splice variant baaae 0.0076 0.1389 0.1389
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0087 0.1777 0.3356
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0307 0.9416 1
Schistosoma mansoni hypothetical protein 0.0188 0.5293 1
Loa Loa (eye worm) glutathione reductase 0.0052 0.0585 0.0621
Onchocerca volvulus 0.0036 0 0.5
Brugia malayi glutathione reductase 0.0052 0.0585 0.0585
Brugia malayi Probable ClpP-like protease 0.0087 0.1777 0.1777
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.012 0.292 0.8342
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0133 0.3384 1
Schistosoma mansoni hypothetical protein 0.0152 0.4043 0.7637
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0057 0.0738 0.0547
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.008 0.1536 0.2901
Loa Loa (eye worm) hypothetical protein 0.0076 0.1389 0.1476
Schistosoma mansoni peptidase Clp (S14 family) 0.0087 0.1777 0.3356
Loa Loa (eye worm) hypothetical protein 0.0111 0.2605 0.2767
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0087 0.1777 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0087 0.1777 0.3925
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.4043 0.7637
Schistosoma mansoni thyroid hormone receptor 0.0188 0.528 0.9975
Mycobacterium tuberculosis Probable oxidoreductase 0.0133 0.3384 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0087 0.1777 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.012 0.292 0.8342
Mycobacterium tuberculosis Probable dehydrogenase 0.012 0.292 0.8342
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0133 0.3384 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0111 0.2605 0.2767
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.0585 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.1777 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0133 0.3384 1
Schistosoma mansoni hypothetical protein 0.0076 0.1389 0.2625
Brugia malayi Nuclear hormone receptor-like 1 0.0307 0.9416 0.9416
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.4043 0.7637
Entamoeba histolytica hypothetical protein 0.008 0.1536 0.5
Schistosoma mansoni hypothetical protein 0.008 0.1536 0.2901
Brugia malayi Thioredoxin reductase 0.0052 0.0585 0.0585
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.008 0.1536 0.2901
Echinococcus granulosus geminin 0.0188 0.5293 1
Entamoeba histolytica hypothetical protein 0.008 0.1536 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.012 0.292 0.8342
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.012 0.292 0.8342
Echinococcus multilocularis geminin 0.0188 0.5293 1
Mycobacterium tuberculosis Probable reductase 0.012 0.292 0.8342
Echinococcus multilocularis thyroid hormone receptor alpha 0.0188 0.528 0.9975
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0036 0 0.5
Brugia malayi MH2 domain containing protein 0.0132 0.3364 0.3364
Brugia malayi Nuclear hormone receptor-like 1 0.0307 0.9416 0.9416
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0087 0.1777 0.5
Entamoeba histolytica hypothetical protein 0.008 0.1536 0.5
Schistosoma mansoni transcription factor LCR-F1 0.008 0.1536 0.2901
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.3364 0.3572
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0087 0.1777 0.3356
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.1777 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.1777 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0057 0.0738 0.0547
Loa Loa (eye worm) hypothetical protein 0.0087 0.1777 0.1887
Brugia malayi Calcitonin receptor-like protein seb-1 0.0111 0.2605 0.2605
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.3364 0.3572
Onchocerca volvulus Bile acid receptor homolog 0.0036 0 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.0585 0.1105
Echinococcus multilocularis peptidase Clp (S14 family) 0.0057 0.0738 0.1395
Echinococcus granulosus peptidase Clp S14 family 0.0057 0.0738 0.1395
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0111 0.2605 0.2605
Schistosoma mansoni thyroid hormone receptor 0.0188 0.528 0.9975
Brugia malayi hypothetical protein 0.008 0.1536 0.1536
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0087 0.1777 0.5
Loa Loa (eye worm) hypothetical protein 0.0305 0.9346 0.9926
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0087 0.1777 1
Schistosoma mansoni hypothetical protein 0.0188 0.5293 1
Trypanosoma brucei trypanothione reductase 0.0052 0.0585 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0087 0.1777 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.0585 0.1105
Onchocerca volvulus Protein ultraspiracle homolog 0.0036 0 0.5
Leishmania major trypanothione reductase 0.0052 0.0585 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.012 0.292 0.8246
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0087 0.1777 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.2 nM Inhibitory concentration against cloned human thyroid hormone receptor beta 1 ChEMBL. 16099653
IC50 (binding) = 7.2 nM Inhibitory concentration against cloned human thyroid hormone receptor beta 1 ChEMBL. 16099653
IC50 (binding) = 48 nM Inhibitory concentration against cloned human thyroid hormone receptor alpha 1 ChEMBL. 16099653
IC50 (binding) = 48 nM Inhibitory concentration against cloned human thyroid hormone receptor alpha 1 ChEMBL. 16099653
Selectivity (binding) = 4 Ratio of IC50 of thyroid hormone receptor alpha 1 to that of thyroid hormone receptor beta 1 ChEMBL. 16099653
Selectivity (binding) = 4 Ratio of IC50 of thyroid hormone receptor alpha 1 to that of thyroid hormone receptor beta 1 ChEMBL. 16099653

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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