Detailed information for compound 1275417

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.963 | Formula: C22H34ClNO3
  • H donors: 1 H acceptors: 0 LogP: 5.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CNC(C23CC4CC(C3)CC(C2)C4)C)cc(c1OC)OC.Cl
  • InChi: 1S/C22H33NO3.ClH/c1-14(22-10-15-5-16(11-22)7-17(6-15)12-22)23-13-18-8-19(24-2)21(26-4)20(9-18)25-3;/h8-9,14-17,23H,5-7,10-13H2,1-4H3;1H
  • InChiKey: CJDFUZMLKBBKFQ-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 multiple endocrine neoplasia I No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae putative cytochrome p450 0.001 0.007 0.5
Brugia malayi Cytochrome P450 family protein 0.001 0.007 0.056
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0073 0.0584
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0169 0.9348
Giardia lamblia Kinesin-5 0.0106 0.1248 1
Schistosoma mansoni cytochrome P450 0.001 0.007 0.0076
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.6058 0.6058
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0169 1
Loa Loa (eye worm) cytochrome P450 0.001 0.007 0.056
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0169 0.0169
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.03 0.2406
Echinococcus multilocularis cpg binding protein 0.0037 0.0396 0.0396
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0169 0.0169
Schistosoma mansoni cpg binding protein 0.0037 0.0396 0.0428
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0075 0.0075
Brugia malayi Cytochrome P450 family protein 0.0019 0.0176 0.1408
Echinococcus multilocularis kinesin family 1 0.0812 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0169 0.9348
Mycobacterium leprae Conserved hypothetical protein 0.001 0.007 0.5
Onchocerca volvulus 0.0035 0.0371 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0106 0.1248 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0169 0.1352
Schistosoma mansoni cpg binding protein 0.0037 0.0396 0.0428
Echinococcus granulosus cytochrome P450 2K1 0.001 0.007 0.007
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0075 0.0597
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0003 0.0004
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0169 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0048 0.0048
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0176 1
Schistosoma mansoni hypothetical protein 0.001 0.007 0.0076
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0176 1
Brugia malayi Kinesin motor domain containing protein 0.0106 0.1248 1
Plasmodium falciparum kinesin-5 0.0106 0.1248 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0371 0.2973
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0176 0.1408
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0048 0.0048
Entamoeba histolytica kinesin, putative 0.0106 0.1248 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0176 1
Schistosoma mansoni ap endonuclease 0.0018 0.0169 0.0183
Schistosoma mansoni kinesin eg-5 0.0106 0.1248 0.1352
Plasmodium vivax kinesin-5 0.0106 0.1248 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0048 0.0048
Toxoplasma gondii exonuclease III APE 0.0018 0.0169 0.0839
Schistosoma mansoni hypothetical protein 0.0494 0.6058 0.6559
Echinococcus granulosus biogenic amine 5HT receptor 0.0751 0.9236 0.9236
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0751 0.9236 0.9236
Brugia malayi cytochrome P450 0.001 0.007 0.056
Schistosoma mansoni biogenic amine (5HT) receptor 0.0751 0.9236 1
Schistosoma mansoni cpg binding protein 0.0035 0.0371 0.0402
Brugia malayi Cytochrome P450 family protein 0.0019 0.0176 0.1408
Schistosoma mansoni ap endonuclease 0.0018 0.0169 0.0183
Loa Loa (eye worm) hypothetical protein 0.0009 0.0047 0.038
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0075 0.0075
Leishmania major cytochrome p450-like protein 0.0019 0.0176 1
Echinococcus multilocularis 0.001 0.007 0.007
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0176 0.1408
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0176 0.1408
Schistosoma mansoni hypothetical protein 0.0707 0.8693 0.9413
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0169 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0755 0.5816
Loa Loa (eye worm) kinesin-like protein KLP2 0.0106 0.1248 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.03 0.2406
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0169 0.9348
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0048 0.0048
Echinococcus granulosus cpg binding protein 0.0037 0.0396 0.0396
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0169 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0048 0.0052
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0169 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0169 0.1352
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0176 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0169 0.9348
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0853 0.0923
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0169 0.9348
Brugia malayi CXXC zinc finger family protein 0.0035 0.0371 0.2973
Echinococcus granulosus dnaJ subfamily B 0.0494 0.6058 0.6058

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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

No literature references available for this target.

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