Detailed information for compound 412033

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.898 | Formula: C23H16ClF3N2O3S
  • H donors: 1 H acceptors: 3 LogP: 5.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)S(=O)(=O)NC(=O)c1cc2c(n1Cc1cccc(c1)C(F)(F)F)cccc2
  • InChi: 1S/C23H16ClF3N2O3S/c24-18-8-10-19(11-9-18)33(31,32)28-22(30)21-13-16-5-1-2-7-20(16)29(21)14-15-4-3-6-17(12-15)23(25,26)27/h1-13H,14H2,(H,28,30)
  • InChiKey: ZIWNJNJFRHLMPU-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 peroxisome proliferator-activated receptor gamma 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 ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.682 0.8837
Toxoplasma gondii thioredoxin reductase 0.0048 0.2334 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2524 0.2551
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3523 0.3523
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3523 0.3523
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0121 0.7712 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.3523 0.3561
Mycobacterium tuberculosis Probable reductase 0.0109 0.682 0.8837
Loa Loa (eye worm) TAR-binding protein 0.0064 0.3523 0.3561
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0017 0.0045 0.5
Loa Loa (eye worm) RNA binding protein 0.0064 0.3523 0.3561
Loa Loa (eye worm) hypothetical protein 0.0151 0.9895 1
Schistosoma mansoni hypothetical protein 0.0034 0.1356 0.1356
Loa Loa (eye worm) hypothetical protein 0.0034 0.1356 0.137
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0045 0.0045
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.682 0.8837
Echinococcus multilocularis muscleblind protein 1 0.0151 0.9895 1
Trichomonas vaginalis mercuric reductase, putative 0.0017 0.0045 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.682 0.8837
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.682 0.8837
Echinococcus granulosus tar DNA binding protein 0.0064 0.3523 0.3561
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.2334 0.2985
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0121 0.7712 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.9895 1
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.2334 0.2359
Giardia lamblia NADH oxidase lateral transfer candidate 0.0017 0.0045 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0017 0.0045 0.5
Echinococcus multilocularis tar DNA binding protein 0.0064 0.3523 0.3561
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.3523 0.3561
Brugia malayi glutathione reductase 0.0048 0.2334 0.2359
Brugia malayi RNA binding protein 0.0064 0.3523 0.3561
Brugia malayi Muscleblind-like protein 0.0151 0.9895 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.682 0.8837
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2524 0.2551
Trypanosoma brucei trypanothione reductase 0.0048 0.2334 1
Brugia malayi Thioredoxin reductase 0.0048 0.2334 0.2359
Brugia malayi TAR-binding protein 0.0064 0.3523 0.3561
Trichomonas vaginalis glutathione reductase, putative 0.0017 0.0045 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0045 0.0046
Treponema pallidum NADH oxidase 0.0017 0.0045 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1356 0.137
Mycobacterium tuberculosis Probable oxidoreductase 0.0121 0.7712 1
Loa Loa (eye worm) hypothetical protein 0.005 0.2524 0.2551
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0017 0.0045 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0045 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.2334 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0045 0.0046
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3523 0.3523
Loa Loa (eye worm) glutathione reductase 0.0048 0.2334 0.2359
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0121 0.7712 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.2334 0.2359
Echinococcus multilocularis muscleblind protein 0.0151 0.9895 1
Leishmania major trypanothione reductase 0.0048 0.2334 1
Plasmodium falciparum thioredoxin reductase 0.0048 0.2334 1
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.2334 1
Plasmodium vivax glutathione reductase, putative 0.0048 0.2334 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3523 0.3523
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0045 0.0046
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0045 0.5
Plasmodium falciparum glutathione reductase 0.0048 0.2334 1
Echinococcus granulosus muscleblind protein 0.0151 0.9895 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3523 0.3523
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2524 0.2551
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.2334 0.2359
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0045 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1 uM Induction of osteoblast differentiation assessed as stimulation of alkaline phosphatase in MC3T3-E1 cells ChEMBL. 16919947
IC50 (binding) = 280 nM Displacement of Fluormone from PPAR gamma ChEMBL. 16919947
IC50 (binding) = 280 nM Displacement of Fluormone from PPAR gamma ChEMBL. 16919947
Solubility 0 Solubility of the compound ChEMBL. 16919947

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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