Detailed information for compound 1781305

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 754.716 | Formula: C37H32N4Na2O9S
  • H donors: 6 H acceptors: 8 LogP: -0.21 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCc1ccc(cc1)CN(C(=S)Nc1ccc(c(c1)C(=O)[O-])c1c2ccc(=O)cc2oc2c1ccc(c2)O)CCCCN(C(=O)/C=C/C(=O)[O-])O.[Na+].[Na+]
  • InChi: 1S/C37H34N4O9S.2Na/c38-20-22-3-5-23(6-4-22)21-40(15-1-2-16-41(49)33(44)13-14-34(45)46)37(51)39-24-7-10-27(30(17-24)36(47)48)35-28-11-8-25(42)18-31(28)50-32-19-26(43)9-12-29(32)35;;/h3-14,17-19,42,49H,1-2,15-16,20-21,38H2,(H,39,51)(H,45,46)(H,47,48);;/q;2*+1/p-2/b14-13+;;
  • InChiKey: MYGINLIXBHMRMY-QDBORUFSSA-L  


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 lysine (K)-specific demethylase 2A Starlite/ChEMBL References
Homo sapiens lysine (K)-specific demethylase 6B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans General repressor of transcription Get druggable targets OG5_128428 All targets in OG5_128428
Entamoeba histolytica hypothetical protein, conserved Get druggable targets OG5_128428 All targets in OG5_128428
Candida albicans General repressor of transcription Get druggable targets OG5_128428 All targets in OG5_128428
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128428 All targets in OG5_128428
Brugia malayi jmjC domain containing protein Get druggable targets OG5_129555 All targets in OG5_129555
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative Get druggable targets OG5_128428 All targets in OG5_128428
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative Get druggable targets OG5_128428 All targets in OG5_128428
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative Get druggable targets OG5_128428 All targets in OG5_128428
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128428 All targets in OG5_128428
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128428 All targets in OG5_128428
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative Get druggable targets OG5_128428 All targets in OG5_128428
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative Get druggable targets OG5_128428 All targets in OG5_128428
Candida albicans similar to S. cerevisiae YER051W Get druggable targets OG5_129555 All targets in OG5_129555
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128428 All targets in OG5_128428
Candida albicans similar to S. cerevisiae YER051W Get druggable targets OG5_129555 All targets in OG5_129555
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128428 All targets in OG5_128428
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative Get druggable targets OG5_128428 All targets in OG5_128428
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128428 All targets in OG5_128428
Brugia malayi jmjC domain containing protein Get druggable targets OG5_129555 All targets in OG5_129555
Echinococcus multilocularis lysine specific demethylase 6a Get druggable targets OG5_128428 All targets in OG5_128428
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative Get druggable targets OG5_128428 All targets in OG5_128428
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related Get druggable targets OG5_128428 All targets in OG5_128428
Brugia malayi jmjC domain containing protein Get druggable targets OG5_128428 All targets in OG5_128428
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128428 All targets in OG5_128428
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129555 All targets in OG5_129555
Schistosoma japonicum Ubiquitously transcribed X chromosome tetratricopeptide repeat protein, putative Get druggable targets OG5_128428 All targets in OG5_128428
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128428 All targets in OG5_128428
Echinococcus granulosus lysine specific demethylase 6a Get druggable targets OG5_128428 All targets in OG5_128428
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
Echinococcus granulosus para nitrobenzyl esterase 0.0105 0.065 0.065
Brugia malayi Carboxylesterase family protein 0.0105 0.065 0.065
Onchocerca volvulus 0.0105 0.065 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0105 0.065 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.065 0.065
Loa Loa (eye worm) hypothetical protein 0.0105 0.065 0.065
Schistosoma mansoni neuroligin 3 (S09 family) 0.0105 0.065 0.065
Brugia malayi hypothetical protein 0.0105 0.065 0.065
Loa Loa (eye worm) hypothetical protein 0.0622 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0603 0.0603
Loa Loa (eye worm) hypothetical protein 0.0105 0.065 0.065
Brugia malayi Carboxylesterase family protein 0.0105 0.065 0.065
Echinococcus granulosus carboxylesterase 5A 0.0622 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0622 1 1
Brugia malayi Carboxylesterase family protein 0.0622 1 1
Onchocerca volvulus 0.0105 0.065 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0105 0.065 0.065
Schistosoma mansoni BC026374 protein (S09 family) 0.0105 0.065 0.065
Schistosoma mansoni acetylcholinesterase 0.0105 0.065 0.065
Echinococcus multilocularis acetylcholinesterase 0.0622 1 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.065 0.065
Brugia malayi Carboxylesterase family protein 0.0105 0.065 0.065
Echinococcus multilocularis neuroligin 0.0105 0.065 0.065
Onchocerca volvulus 0.0105 0.065 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0105 0.065 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0105 0.065 0.065
Echinococcus multilocularis para nitrobenzyl esterase 0.0105 0.065 0.065
Trichomonas vaginalis spcc417.12 protein, putative 0.0105 0.065 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0105 0.065 0.5
Echinococcus multilocularis acetylcholinesterase 0.0622 1 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.065 0.065
Loa Loa (eye worm) carboxylesterase 0.0105 0.065 0.065
Echinococcus granulosus neuroligin 0.0105 0.065 0.065
Loa Loa (eye worm) carboxylesterase 0.0105 0.065 0.065
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0105 0.065 0.5
Onchocerca volvulus 0.0105 0.065 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.065 0.065
Mycobacterium tuberculosis Carboxylesterase LipT 0.0105 0.065 0.5
Brugia malayi jmjC domain containing protein 0.0074 0.0088 0.0088
Onchocerca volvulus 0.0105 0.065 0.5
Loa Loa (eye worm) carboxylesterase 0.0622 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0105 0.065 0.065
Echinococcus multilocularis BC026374 protein (S09 family) 0.0105 0.065 0.065
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0105 0.065 0.065
Loa Loa (eye worm) hypothetical protein 0.0622 1 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.065 0.065
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0622 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0105 0.065 0.065
Echinococcus granulosus acetylcholinesterase 0.0622 1 1
Echinococcus granulosus acetylcholinesterase 0.0622 1 1
Brugia malayi Carboxylesterase family protein 0.0105 0.065 0.065
Echinococcus multilocularis carboxylesterase 5A 0.0622 1 1
Schistosoma mansoni gliotactin 0.0105 0.065 0.065
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0105 0.065 0.065
Brugia malayi jmjC domain containing protein 0.0074 0.0088 0.0088

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.135 uM Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of methylstat acid ChEMBL. 23725560
IC50 (binding) = 0.9 uM Inhibition of recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 using SAPATGGVK(Me2)KPHRYRPGTVAL as substrate incubated for 15 mins prior to substrate addition measured after 50 mins by rapid fire mass spectrophotometric analysis ChEMBL. 23725560
IC50 (binding) = 1.4 uM Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of alpha-ketoglutarate ChEMBL. 23725560
IC50 (binding) = 9.5 uM Inhibition of recombinant 6xHis-tagged JMJD3 (unknown origin) expressed in Escherichia coli BL21 ChEMBL. 23725560
IC50 (binding) = 14.5 uM Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of pyridine 2,4-dicarboxylic acid ChEMBL. 23725560
IC50 (binding) = 23.5 uM Inhibition of JMJD2A (unknown origin) ChEMBL. 23725560
IC50 (binding) = 109 uM Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of H3K36me2 peptide ChEMBL. 23725560
IC50 (binding) = 112 uM Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of N-oxalyl glycine ChEMBL. 23725560
Kd (binding) = 8.2 nM Binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay in presence of Fe2+ and sodium ascorbate ChEMBL. 23725560
Kd (binding) = 9.3 nM Binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay in presence of Ni2+ ChEMBL. 23725560
Kd (binding) = 19 nM Binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay ChEMBL. 23725560
Kd (binding) = 22 nM Binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay in presence of Co2+ ChEMBL. 23725560
Ki (binding) = 0.0113 uM Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of methylstat acid ChEMBL. 23725560
Ki (binding) = 0.185 uM Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of alpha-ketoglutarate ChEMBL. 23725560
Ki (binding) = 1.98 uM Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of pyridine 2,4-dicarboxylic acid ChEMBL. 23725560
Ki (binding) = 15 uM Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of H3K36me2 peptide ChEMBL. 23725560
Ki (binding) = 15.4 uM Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of N-oxalyl glycine ChEMBL. 23725560

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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