Detailed information for compound 1819874

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.039 | Formula: C26H21ClN2O4S2
  • H donors: 1 H acceptors: 5 LogP: 5.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc1sc(c(n1)c1ccc(cc1)Cl)C(=O)c1ccccc1
  • InChi: 1S/C26H21ClN2O4S2/c1-2-35(32,33)21-14-8-17(9-15-21)16-22(30)28-26-29-23(18-10-12-20(27)13-11-18)25(34-26)24(31)19-6-4-3-5-7-19/h3-15H,2,16H2,1H3,(H,28,29,30)
  • InChiKey: MDGFZPGMRMKLBF-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 RAR-related orphan receptor C Starlite/ChEMBL References
Mus musculus RAR-related orphan 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni o-methyltransferase 0.0062 0.0359 0.0875
Brugia malayi O-methyltransferase family protein 0.0062 0.0359 0.0281
Brugia malayi glutaminase DH11.1 0.027 0.4103 0.5209
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0127 0.1532 0.1725
Schistosoma mansoni o-methyltransferase 0.0062 0.0359 0.0875
Entamoeba histolytica protein kinase, putative 0.0099 0.103 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0114 0.1302 0.1466
Brugia malayi O-methyltransferase family protein 0.0062 0.0359 0.0281
Mycobacterium tuberculosis Probable methyltransferase 0.0062 0.0359 0.0404
Trichomonas vaginalis glutaminase, putative 0.027 0.4103 1
Loa Loa (eye worm) glutaminase 2 0.027 0.4103 1
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0062 0.0359 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0127 0.1532 0.1725
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0146 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.0146 0.0164
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0472 0.7743 0.8716
Schistosoma mansoni hypothetical protein 0.018 0.2479 0.6041
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0114 0.1302 0.1466
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0153 0.0374
Loa Loa (eye worm) IRE protein kinase 0.0099 0.103 0.2235
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0051 0.0153 0.0374
Onchocerca volvulus 0.0062 0.0359 0.5
Schistosoma mansoni o-methyltransferase 0.0062 0.0359 0.0875
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0099 0.103 0.4155
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0146 1
Leishmania major trypanothione reductase 0.005 0.0146 0.5
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0099 0.103 0.4155
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0114 0.1302 0.1466
Plasmodium vivax glutathione reductase, putative 0.005 0.0146 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0127 0.1532 1
Mycobacterium tuberculosis Probable reductase 0.0114 0.1302 0.1466
Mycobacterium tuberculosis Probable oxidoreductase 0.0127 0.1532 0.1725
Plasmodium falciparum glutathione reductase 0.005 0.0146 1
Brugia malayi O-methyltransferase family protein 0.0062 0.0359 0.0281
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0146 0.0587
Brugia malayi O-methyltransferase 0.0062 0.0359 0.0281
Loa Loa (eye worm) O-methyltransferase 0.0062 0.0359 0.0539
Echinococcus granulosus geminin 0.018 0.2479 1
Schistosoma mansoni hypothetical protein 0.018 0.2479 0.6041
Schistosoma mansoni glutaminase 0.027 0.4103 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0114 0.1302 0.1466
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0146 0.0587
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0359 0.0539
Brugia malayi Ribonuclease 2-5A family protein 0.0099 0.103 0.1164
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0159 0.0387
Mycobacterium ulcerans glutaminase 0.027 0.4103 0.4103
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0062 0.0359 0.2343
Mycobacterium ulcerans L-lysine aminotransferase 0.0472 0.7743 0.7743
Entamoeba histolytica protein kinase, putative 0.0099 0.103 0.5
Echinococcus multilocularis geminin 0.018 0.2479 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0114 0.1302 0.1466
Mycobacterium ulcerans methyltransferase 0.0062 0.0359 0.0359
Toxoplasma gondii thioredoxin reductase 0.005 0.0146 1
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.0536 0.8883 1
Plasmodium falciparum thioredoxin reductase 0.005 0.0146 1
Trypanosoma brucei trypanothione reductase 0.005 0.0146 0.5
Loa Loa (eye worm) glutaminase 0.027 0.4103 1
Onchocerca volvulus 0.0062 0.0359 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0114 0.1302 0.85
Schistosoma mansoni o-methyltransferase 0.0062 0.0359 0.0875
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0472 0.7743 1

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 102 % Inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay ChEMBL. 24388993
IC50 (binding) = 6.1 Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA ChEMBL. 24388993
IC50 (binding) = 7.4 Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay ChEMBL. 24388993

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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