Detailed information for compound 1789460

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.701 | Formula: C32H42N4O3
  • H donors: 0 H acceptors: 2 LogP: 4.53 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(c(c1)Oc1ccccc1)C(=O)N1CCC(CC1)N1CCCC1)N1CCC(CC1)N1CCCC1
  • InChi: 1S/C32H42N4O3/c37-31(35-20-12-26(13-21-35)33-16-4-5-17-33)25-10-11-29(30(24-25)39-28-8-2-1-3-9-28)32(38)36-22-14-27(15-23-36)34-18-6-7-19-34/h1-3,8-11,24,26-27H,4-7,12-23H2
  • InChiKey: ZLXWPCBVLILWIW-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 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
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 l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL References
Homo sapiens Scm-like with four mbt domains 1 Starlite/ChEMBL References
Homo sapiens chromobox homolog 7 Starlite/ChEMBL References
Homo sapiens l(3)mbt-like 3 (Drosophila) Starlite/ChEMBL References
Homo sapiens mbt domain containing 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Babesia bovis jmjC transcription factor, putative 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
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) Get druggable targets OG5_133554 All targets in OG5_133554
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 mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus SAM and MBT domain containing protein Get druggable targets OG5_133554 All targets in OG5_133554
Onchocerca volvulus Polycomb protein Sfmbt homolog Get druggable targets OG5_131594 All targets in OG5_131594
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
Echinococcus multilocularis lysine specific demethylase 5A 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
Schistosoma japonicum Histone demethylase rbr-2, putative 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
Toxoplasma gondii hypothetical protein 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 multilocularis Jumonji, AT rich interactive domain 1B 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
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma japonicum expressed protein Get druggable targets OG5_127370 All targets in OG5_127370
Neospora caninum hypothetical 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 Jumonji AT rich interactive domain 1B Get druggable targets OG5_127370 All targets in OG5_127370
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
Brugia malayi mbt repeat family protein Get druggable targets OG5_131594 All targets in OG5_131594
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
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0 0.5
Brugia malayi mbt repeat family protein 0.0331 0.2941 0.5728
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0392 0.3558 0.6015
Schistosoma mansoni sex comb on midleg homolog 0.0318 0.281 0.281
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0 0.5
Echinococcus granulosus histone acetyltransferase myst3 0.0049 0.0078 0.0131
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0115 0.0747 0.1263
Schistosoma mansoni sex comb on midleg homolog 0.0318 0.281 0.281
Brugia malayi mbt repeat family protein 0.0547 0.5136 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0461 0.4257 0.7198
Trichomonas vaginalis esterase, putative 0.0041 0 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0461 0.4257 0.7198
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0624 0.5915 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0115 0.0747 0.1263
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0624 0.5915 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0093 0.0524 0.0887
Mycobacterium ulcerans lipase LipD 0.0041 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0 0.5
Schistosoma mansoni phd finger protein 0.0049 0.0078 0.0078
Schistosoma mansoni chromobox protein 0.0236 0.1977 0.1977
Echinococcus granulosus chromobox protein 2 0.0236 0.1977 0.3342
Mycobacterium leprae conserved hypothetical protein 0.0041 0 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0115 0.0747 0.0747
Toxoplasma gondii PLU-1 family protein 0.0053 0.0116 1
Loa Loa (eye worm) hypothetical protein 0.0547 0.5136 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0164 0.1247 0.2427
Schistosoma mansoni jumonji/arid domain-containing protein 0.0111 0.0713 0.0713
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0111 0.0713 0.0713
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0547 0.5136 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0 0.5
Leishmania major hypothetical protein, conserved 0.0041 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0263 0.2249 1
Echinococcus granulosus lysine specific demethylase 5A 0.0111 0.0713 0.1205
Brugia malayi jmjC domain containing protein 0.0164 0.1247 0.2427
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0392 0.3558 0.6015
Mycobacterium leprae Probable lipase LipE 0.0041 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.0747 0.1454
Schistosoma mansoni hypothetical protein 0.0392 0.3558 0.3558
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0041 0 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.0318 0.281 0.4752
Echinococcus multilocularis histone acetyltransferase myst3 0.0049 0.0078 0.0131
Echinococcus multilocularis chromobox protein 2 0.0236 0.1977 0.3342
Trypanosoma brucei hypothetical protein, conserved 0.0041 0 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.0115 0.0747 0.1263
Onchocerca volvulus 0.0361 0.3248 0.6324
Loa Loa (eye worm) MBCTL1 0.0115 0.0747 0.1454
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0115 0.0747 0.1263
Mycobacterium ulcerans beta-lactamase 0.0041 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0041 0 0.5
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0137 0.0969 0.1638
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0461 0.4257 0.4257
Echinococcus granulosus polycomb protein SCMH1 0.0318 0.281 0.4752
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0115 0.0747 0.1454
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Loa Loa (eye worm) mbt repeat family protein 0.0331 0.2941 0.5728
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0137 0.0969 0.1638

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.053 uM Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay ChEMBL. 24040942
IC50 (binding) = 0.058 uM Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) = 3 uM Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay ChEMBL. 24040942
IC50 (binding) = 9.3 uM Inhibition of MBTD1 (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 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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