Detailed information for compound 1789456

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.633 | Formula: C24H36N4O2S
  • H donors: 0 H acceptors: 2 LogP: 3.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(s1)C(=O)N1CCC(CC1)N1CCCC1)N1CCC(CC1)N1CCCC1
  • InChi: 1S/C24H36N4O2S/c29-23(27-15-7-19(8-16-27)25-11-1-2-12-25)21-5-6-22(31-21)24(30)28-17-9-20(10-18-28)26-13-3-4-14-26/h5-6,19-20H,1-4,7-18H2
  • InChiKey: DXYZHMYQVXITLW-UHFFFAOYSA-N  

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 ubiquitin-like with PHD and ring finger domains 1 Starlite/ChEMBL References
Homo sapiens l(3)mbt-like 4 (Drosophila) Starlite/ChEMBL References
Homo sapiens Scm-like with four mbt domains 1 Starlite/ChEMBL References
Homo sapiens lysine (K)-specific demethylase 5A Starlite/ChEMBL References
Homo sapiens chromobox homolog 7 Starlite/ChEMBL References
Homo sapiens l(3)mbt-like 3 (Drosophila) Starlite/ChEMBL References
Homo sapiens tumor protein p53 binding protein 1 Starlite/ChEMBL References
Homo sapiens PHD finger protein 23 Starlite/ChEMBL References
Homo sapiens mbt domain containing 1 Starlite/ChEMBL References
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae YJR119C Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) Get druggable targets OG5_133554 All targets in OG5_133554
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus lysine specific demethylase 5A Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B Get druggable targets OG5_127370 All targets in OG5_127370
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma mansoni jumonji/arid domain-containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma japonicum Histone demethylase rbr-2, putative Get druggable targets OG5_127370 All targets in OG5_127370
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131594 All targets in OG5_131594
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Toxoplasma gondii hypothetical protein Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus granulosus Jumonji AT rich interactive domain 1B Get druggable targets OG5_127370 All targets in OG5_127370
Onchocerca volvulus Polycomb protein Sfmbt homolog Get druggable targets OG5_131594 All targets in OG5_131594
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Candida albicans similar to S. cerevisiae YJR119C Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus granulosus SAM and MBT domain containing protein Get druggable targets OG5_133554 All targets in OG5_133554
Schistosoma mansoni jumonji/arid domain-containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma japonicum expressed protein Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Neospora caninum hypothetical protein Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus multilocularis SAM and MBT domain containing protein Get druggable targets OG5_133554 All targets in OG5_133554
Schistosoma japonicum Scm-like with four MBT domains protein 1, putative Get druggable targets OG5_133554 All targets in OG5_133554
Babesia bovis jmjC transcription factor, putative Get druggable targets OG5_127370 All targets in OG5_127370
Brugia malayi mbt repeat family protein Get druggable targets OG5_131594 All targets in OG5_131594
Schistosoma japonicum IPR011011,Zinc finger, FYVE/PHD-type,domain-containing Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus multilocularis lysine specific demethylase 5A Get druggable targets OG5_127370 All targets in OG5_127370

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
Brugia malayi jmjC domain containing protein 0.0164 0.0534 0.1139
Echinococcus multilocularis histone acetyltransferase MYST2 0.0115 0.0306 0.0306
Loa Loa (eye worm) hypothetical protein 0.2207 1 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0137 0.0407 0.0407
Schistosoma mansoni sex comb on midleg homolog 0.0318 0.1248 0.1248
Echinococcus multilocularis polycomb protein SCMH1 0.0318 0.1248 0.1248
Giardia lamblia Hypothetical protein 0.1303 0.5809 0.5
Echinococcus granulosus chromobox protein 2 0.0236 0.0867 0.0867
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0624 0.2666 0.2666
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2207 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0164 0.0534 0.0235
Schistosoma mansoni jumonji/arid domain-containing protein 0.0111 0.029 0.029
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0115 0.0306 0.0306
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0115 0.0306 0.0306
Toxoplasma gondii PLU-1 family protein 0.0053 0.0018 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0318 0.1248 0.1248
Echinococcus multilocularis chromobox protein 2 0.0236 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.1265 0.5637 0.5499
Echinococcus granulosus SAM and MBT domain containing protein 0.0461 0.1909 0.1909
Schistosoma mansoni hypothetical protein 0.0392 0.159 0.159
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.217 0.9827 0.9706
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0624 0.2666 0.2666
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.217 0.9827 0.9706
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0392 0.159 0.159
Loa Loa (eye worm) hypothetical protein 0.0547 0.231 0.2068
Schistosoma mansoni myelin transcription factor 1 myt1 0.0115 0.0306 0.0306
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2207 1 1
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0392 0.159 0.159
Loa Loa (eye worm) mbt repeat family protein 0.0331 0.1308 0.1034
Mycobacterium ulcerans hypothetical protein 0.1303 0.5809 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2207 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1303 0.5809 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0461 0.1909 0.1909
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1303 0.5809 0.5
Echinococcus granulosus polycomb protein SCMH1 0.0318 0.1248 0.1248
Brugia malayi mbt repeat family protein 0.0547 0.231 1
Echinococcus granulosus lysine specific demethylase 5A 0.0111 0.029 0.029
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.217 0.9827 0.9706
Schistosoma mansoni 6-phosphofructokinase 0.2207 1 1
Schistosoma mansoni chromobox protein 0.0236 0.0867 0.0867
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0137 0.0407 0.0407
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.217 0.9827 0.9706
Onchocerca volvulus 0.2207 1 1
Schistosoma mansoni hypothetical protein 0.1027 0.4532 0.4532
Brugia malayi mbt repeat family protein 0.0331 0.1308 0.5001
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2207 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0093 0.0204 0.0204
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0547 0.231 0.1008
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2207 1 1
Giardia lamblia Hypothetical protein 0.1303 0.5809 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0111 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.217 0.9827 0.9822
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0461 0.1909 0.1909
Echinococcus granulosus histone acetyltransferase MYST2 0.0115 0.0306 0.0306

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.068 uM Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay ChEMBL. 24040942
IC50 (binding) = 0.096 uM Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) = 3.7 uM Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of 53BP1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of CBX7 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of MBTD1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) > 10 uM Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942

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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