Detailed information for compound 1324360

Basic information

Technical information
  • TDR Targets ID: 1324360
  • Name: 3-(4-chlorophenyl)-7-hydroxy-2-methyl-8-(pipe ridin-1-ylmethyl)chromen-4-one
  • MW: 383.868 | Formula: C22H22ClNO3
  • H donors: 1 H acceptors: 2 LogP: 4.51 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN1CCCCC1)O
  • InChi: 1S/C22H22ClNO3/c1-14-20(15-5-7-16(23)8-6-15)21(26)17-9-10-19(25)18(22(17)27-14)13-24-11-3-2-4-12-24/h5-10,25H,2-4,11-13H2,1H3
  • InChiKey: IPFMLDPJFPXLDC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-chlorophenyl)-7-hydroxy-2-methyl-8-(1-piperidylmethyl)chromen-4-one
  • 3-(4-chlorophenyl)-7-hydroxy-2-methyl-8-(1-piperidylmethyl)-4-chromenone
  • 3-(4-chlorophenyl)-7-hydroxy-2-methyl-8-(piperidinomethyl)chromone
  • STOCK4S-33702
  • 3-(4-chlorophenyl)-2-methyl-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
  • 3-(4-chlorophenyl)-2-methyl-4-oxo-8-(1-piperidin-1-iumylmethyl)-7-chromenolate
  • 3-(4-chlorophenyl)-4-keto-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii histone lysine methyltransferase SET1 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum Menin, putative 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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0802 0.1356
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Mycobacterium ulcerans hypothetical protein 0.0043 0.0802 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.009 0.0074
Plasmodium vivax choline kinase, putative 0.0252 0.5065 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1356
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1042 0.0961
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0802 0.0787
Brugia malayi beta-lactamase family protein 0.0043 0.0802 0.1361
Loa Loa (eye worm) choline Kinase A 0.0024 0.0413 0.0568
Schistosoma mansoni hypothetical protein 0.0494 1 1
Brugia malayi Choline/ethanolamine kinase family protein 0.0024 0.0413 0.0573
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0802 0.0718
Echinococcus granulosus ethanolamine kinase 2 0.0024 0.0413 0.0326
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1256 0.1811
Plasmodium falciparum choline kinase 0.0252 0.5065 1
Brugia malayi beta-lactamase 0.0043 0.0802 0.1361
Mycobacterium ulcerans lipase LipD 0.0043 0.0802 0.5
Entamoeba histolytica choline/ethanolamine kinase, putative 0.0024 0.0413 0.5
Loa Loa (eye worm) choline/ethanolamine kinase 0.0252 0.5065 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0802 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0802 0.1361
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0802 0.5
Echinococcus granulosus choline:ethanolamine kinase 0.0252 0.5065 0.5021
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1356
Echinococcus multilocularis ethanolamine kinase 2 0.0024 0.0413 0.0326
Loa Loa (eye worm) choline/ethanolamine kinase 0.0024 0.0413 0.0568
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Onchocerca volvulus 0.0043 0.0802 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.0252 0.5065 1
Onchocerca volvulus 0.0043 0.0802 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0802 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0662 0.0578
Schistosoma mansoni choline kinase 0.0024 0.0413 0.0398
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0802 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0802 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0802 0.0836
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1042 0.0961
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1042 0.0961
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Mycobacterium ulcerans beta-lactamase 0.0043 0.0802 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0802 0.5
Onchocerca volvulus 0.0035 0.0622 0.5379
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0802 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1042 0.0961
Brugia malayi Choline/ethanolamine kinase family protein 0.0024 0.0413 0.0573
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1356
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0802 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0413 0.0568
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0802 0.0836
Onchocerca volvulus 0.0043 0.0802 1
Entamoeba histolytica choline/ethanolamine kinase, putative 0.0024 0.0413 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0802 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1042 0.1028
Echinococcus granulosus cpg binding protein 0.0037 0.0662 0.0578
Brugia malayi CXXC zinc finger family protein 0.0035 0.0622 0.0997
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0802 0.0718
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5586 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1042 0.1847
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Loa Loa (eye worm) beta-lactamase 0.0043 0.0802 0.1356
Giardia lamblia Ethanolamine kinase, putative 0.0024 0.0413 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 0.0927
Schistosoma mansoni choline/ethanolamine kinase 0.0024 0.0413 0.0398
Echinococcus multilocularis choline:ethanolamine kinase 0.0252 0.5065 0.5021
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1042 0.1028
Schistosoma mansoni choline/ethanolamine kinase 0.0024 0.0413 0.0398
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0802 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0622 0.0992
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1042 0.1028
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1356
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0802 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1356
Brugia malayi beta-lactamase family protein 0.0043 0.0802 0.1361
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Brugia malayi Choline/ethanolamine kinase family protein 0.0252 0.5065 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1042 0.1843
Leishmania major hypothetical protein, conserved 0.0043 0.0802 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Trichomonas vaginalis helicase, putative 0.0008 0.0074 0.0927
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0802 0.0787
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0802 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0802 1
Trichomonas vaginalis choline/ethanolamine kinase, putative 0.0024 0.0413 0.5151
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1356
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1416 0.1403
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 0.0927
Schistosoma mansoni cpg binding protein 0.0035 0.0622 0.0608

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 1.6511 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) 1.8526 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) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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