Detailed information for compound 1789461

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.701 | Formula: C32H42N4O2
  • H donors: 0 H acceptors: 2 LogP: 4.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(c(c1)c1ccccc1)C(=O)N1CCC(CC1)N1CCCC1)N1CCC(CC1)N1CCCC1
  • InChi: 1S/C32H42N4O2/c37-31(35-20-12-27(13-21-35)33-16-4-5-17-33)26-10-11-29(30(24-26)25-8-2-1-3-9-25)32(38)36-22-14-28(15-23-36)34-18-6-7-19-34/h1-3,8-11,24,27-28H,4-7,12-23H2
  • InChiKey: MDMZPCZMVQJPHJ-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 chromobox homolog 7 Starlite/ChEMBL References
Homo sapiens mbt domain containing 1 Starlite/ChEMBL References
Homo sapiens l(3)mbt-like 3 (Drosophila) Starlite/ChEMBL References
Homo sapiens l(3)mbt-like 4 (Drosophila) Starlite/ChEMBL References
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL References
Homo sapiens Scm-like with four mbt domains 1 Starlite/ChEMBL References
Homo sapiens ubiquitin-like with PHD and ring finger domains 1 Starlite/ChEMBL References
Homo sapiens lysine (K)-specific demethylase 5A Starlite/ChEMBL References
Homo sapiens tumor protein p53 binding protein 1 Starlite/ChEMBL References
Homo sapiens PHD finger protein 23 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma japonicum Scm-like with four MBT domains protein 1, putative Get druggable targets OG5_133554 All targets in OG5_133554
Echinococcus granulosus lysine specific demethylase 5A 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
Candida albicans similar to S. cerevisiae YJR119C Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma japonicum IPR011011,Zinc finger, FYVE/PHD-type,domain-containing Get druggable targets OG5_127370 All targets in OG5_127370
Neospora caninum hypothetical protein Get druggable targets OG5_127370 All targets in OG5_127370
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D Get druggable targets OG5_127370 All targets in OG5_127370
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus granulosus endonuclease exonuclease phosphatase 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
Echinococcus multilocularis 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
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) Get druggable targets OG5_133554 All targets in OG5_133554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131594 All targets in OG5_131594
Echinococcus multilocularis lysine specific demethylase 5A 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 japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Candida albicans similar to S. cerevisiae YJR119C 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
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 mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Brugia malayi mbt repeat family protein Get druggable targets OG5_131594 All targets in OG5_131594
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
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis SAM and MBT domain containing protein 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
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 mbt repeat family protein 0.0331 0.3004 0.58
Entamoeba histolytica protein kinase domain containing protein 0.0157 0.125 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.0828 0.16
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0157 0.125 0.2101
Echinococcus granulosus polycomb protein SCMH1 0.0318 0.2874 0.483
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0115 0.0828 0.1392
Entamoeba histolytica protein kinase domain containing protein 0.0157 0.125 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.0461 0.4308 0.7239
Schistosoma mansoni myelin transcription factor 1 myt1 0.0115 0.0828 0.0828
Schistosoma mansoni phd finger protein 0.0049 0.0165 0.0165
Plasmodium falciparum glycogen synthase kinase 3 0.0157 0.125 1
Loa Loa (eye worm) MBCTL1 0.0115 0.0828 0.16
Trichomonas vaginalis CMGC family protein kinase 0.0157 0.125 0.5
Onchocerca volvulus 0.0361 0.3307 0.5237
Echinococcus multilocularis protein kinase shaggy 0.0157 0.125 0.2101
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0115 0.0828 0.16
Echinococcus granulosus chromobox protein 2 0.0236 0.2047 0.3441
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0157 0.125 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0318 0.2874 0.2874
Schistosoma mansoni jumonji/arid domain-containing protein 0.0111 0.0795 0.0795
Giardia lamblia Kinase, CMGC GSK 0.0157 0.125 0.5
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0392 0.3615 0.6074
Echinococcus granulosus protein kinase shaggy 0.0157 0.125 0.2101
Echinococcus granulosus histone acetyltransferase MYST2 0.0115 0.0828 0.1392
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0392 0.3615 0.6074
Brugia malayi jmjC domain containing protein 0.0164 0.1324 0.2556
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0137 0.1049 0.1762
Brugia malayi intracellular kinase 0.0157 0.125 0.2414
Echinococcus multilocularis chromobox protein 2 0.0236 0.2047 0.3441
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0137 0.1049 0.1762
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0157 0.125 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0547 0.5179 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0157 0.125 0.5
Loa Loa (eye worm) hypothetical protein 0.0547 0.5179 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0157 0.125 0.2414
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0157 0.125 0.125
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0115 0.0828 0.1392
Schistosoma mansoni chromobox protein 0.0236 0.2047 0.2047
Loa Loa (eye worm) jmjC domain-containing protein 0.0164 0.1324 0.2556
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0157 0.125 0.2101
Giardia lamblia Kinase, CMGC GSK 0.0157 0.125 0.5
Entamoeba histolytica protein kinase, putative 0.0157 0.125 0.5
Toxoplasma gondii PLU-1 family protein 0.0053 0.0204 0.1175
Echinococcus multilocularis lysine specific demethylase 5A 0.0093 0.0608 0.1022
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0157 0.125 0.2414
Plasmodium vivax glycogen synthase kinase 3, putative 0.0157 0.125 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0624 0.5951 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0111 0.0795 0.0795
Echinococcus multilocularis SAM and MBT domain containing protein 0.0461 0.4308 0.7239
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0624 0.5951 1
Echinococcus multilocularis histone acetyltransferase myst3 0.0049 0.0165 0.0277
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0461 0.4308 0.4308
Brugia malayi mbt repeat family protein 0.0547 0.5179 1
Echinococcus multilocularis polycomb protein SCMH1 0.0318 0.2874 0.483
Echinococcus granulosus histone acetyltransferase myst3 0.0049 0.0165 0.0277
Echinococcus granulosus lysine specific demethylase 5A 0.0111 0.0795 0.1336
Trypanosoma brucei protein kinase, putative 0.0157 0.125 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0157 0.125 0.5
Loa Loa (eye worm) mbt repeat family protein 0.0331 0.3004 0.58
Echinococcus multilocularis histone acetyltransferase MYST2 0.0115 0.0828 0.1392
Schistosoma mansoni sex comb on midleg homolog 0.0318 0.2874 0.2874
Schistosoma mansoni hypothetical protein 0.0392 0.3615 0.3615

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.061 uM Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay ChEMBL. 24040942
IC50 (binding) = 0.066 uM Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) = 2 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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