Detailed information for compound 1542649

Basic information

Technical information
  • TDR Targets ID: 1542649
  • Name: 3,4-dichloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexah ydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-ox oethyl]benzamide
  • MW: 473.348 | Formula: C24H22Cl2N2O4
  • H donors: 0 H acceptors: 4 LogP: 5.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C(=O)CN(N1C(=O)C2C(C1=O)CCCC2)C(=O)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C24H22Cl2N2O4/c1-14-6-8-15(9-7-14)21(29)13-27(22(30)16-10-11-19(25)20(26)12-16)28-23(31)17-4-2-3-5-18(17)24(28)32/h6-12,17-18H,2-5,13H2,1H3
  • InChiKey: NKGJRIOVVQBZNH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,4-dichloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxo-ethyl]benzamide
  • 3,4-dichloro-N-(1,3-diketo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-keto-2-(4-methylphenyl)ethyl]benzamide
  • 3,4-dichloro-N-(1,3-dioxooctahydro-2H-isoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide (non-preferred name)
  • STK264750
  • MLS000539304
  • SMR000144941

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni hypothetical protein 0.0101 0.1167 0.1373
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0109 0.126 0.3001
Echinococcus multilocularis ETS domain containing protein Elk 1 0.001 0.0032 0.0032
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0149 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0579 0.3996
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0148 0.1753 0.5071
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0196 0.0231
Echinococcus granulosus ETS transcription factor Elf 5 0.001 0.0032 0.0038
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0316 0.3851 1
Mycobacterium ulcerans pyruvate kinase 0.0035 0.0337 0.0568
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0487 0.0487
Echinococcus multilocularis pyruvate kinase 0.0018 0.0125 0.0125
Schistosoma mansoni transcription factor LCR-F1 0.0073 0.0814 0.0958
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.0803 0.2324
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0196 0.0196
Brugia malayi hypothetical protein 0.0053 0.0559 0.1617
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.001 0.0032 0.0092
Brugia malayi Calcitonin receptor-like protein seb-1 0.0148 0.1753 0.5071
Loa Loa (eye worm) dihydrofolate reductase 0.0284 0.3456 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0337 0.0508
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0559 0.3819
Schistosoma mansoni ets-related 0.001 0.0032 0.0038
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.015 0.1771 0.4379
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.0559 0.1105
Toxoplasma gondii LsmAD domain-containing protein 0.0053 0.0559 0.3819
Schistosoma mansoni ap endonuclease 0.002 0.0149 0.0176
Echinococcus granulosus neuropeptide s receptor 0.0456 0.5604 0.6596
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0149 0.1149
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0149 0.0176
Loa Loa (eye worm) hypothetical protein 0.001 0.0032 0.0092
Echinococcus granulosus ETS domain containing protein Elk 1 0.001 0.0032 0.0038
Schistosoma mansoni hypothetical protein 0.0408 0.4995 0.588
Brugia malayi DNA-binding protein D-ETS-3 0.001 0.0032 0.0092
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0316 0.3851 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0205 0.0594
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0337 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.1167 0.3376
Echinococcus multilocularis ETS transcription factor Elf 2 0.001 0.0032 0.0032
Schistosoma mansoni cpg binding protein 0.003 0.0279 0.0329
Brugia malayi dihydrofolate reductase family protein 0.0284 0.3456 1
Echinococcus granulosus ETS transcription factor Elf 2 0.001 0.0032 0.0038
Schistosoma mansoni hypothetical protein 0.0047 0.0487 0.0573
Brugia malayi Ets-domain containing protein 0.0072 0.0803 0.2324
Brugia malayi Ets-domain containing protein 0.001 0.0032 0.0092
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0073 0.0814 0.0958
Schistosoma mansoni hypothetical protein 0.0047 0.0487 0.0573
Echinococcus granulosus pyruvate kinase 0.0035 0.0337 0.0397
Brugia malayi latrophilin 2 splice variant baaae 0.0101 0.1167 0.3376
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0337 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1352 0.3912
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0549 0.0646
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0044 0.0457 0.083
Toxoplasma gondii pyruvate kinase PyK1 0.0035 0.0337 0.1871
Loa Loa (eye worm) fli-1 protein 0.0219 0.2639 0.7637
Loa Loa (eye worm) hypothetical protein 0.0062 0.0672 0.1945
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0549 0.0646
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0149 0.0149
Schistosoma mansoni hypothetical protein 0.0047 0.0487 0.0573
Echinococcus granulosus pyruvate kinase 0.0018 0.0125 0.0147
Brugia malayi MH2 domain containing protein 0.0116 0.1352 0.3912
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0035 0.0337 0.0568
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0109 0.126 1
Loa Loa (eye worm) D-ets-2 protein 0.001 0.0032 0.0092
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0487 0.0573
Loa Loa (eye worm) hypothetical protein 0.0035 0.0337 0.0976
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0109 0.126 0.3001
Schistosoma mansoni cpg binding protein 0.003 0.0279 0.0329
Echinococcus multilocularis GPCR, family 2 0.0047 0.0487 0.0487
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0337 0.0976
Echinococcus granulosus pyruvate kinase 0.0035 0.0337 0.0397
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0549 0.0646
Schistosoma mansoni ap endonuclease 0.002 0.0149 0.0176
Echinococcus multilocularis neuropeptide s receptor 0.0456 0.5604 0.5604
Echinococcus granulosus cpg binding protein 0.003 0.0279 0.0329
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0245 0.296 0.8564
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.0803 0.0945
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0044 0.0457 0.083
Echinococcus granulosus pyruvate kinase 0.0018 0.0125 0.0147
Leishmania major hypothetical protein, conserved 0.0053 0.0559 0.1105
Schistosoma mansoni pyruvate kinase 0.0035 0.0337 0.0397
Brugia malayi Fli-1 protein 0.0219 0.2639 0.7637
Mycobacterium tuberculosis Conserved hypothetical protein 0.0166 0.1982 0.5542
Brugia malayi hypothetical protein 0.0073 0.0814 0.2355
Toxoplasma gondii hypothetical protein 0.0051 0.0538 0.3639
Echinococcus granulosus neuropeptide receptor A26 0.0456 0.5604 0.6596
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0337 0.0976
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1352 0.3912
Loa Loa (eye worm) ets-domain-containing protein 0.001 0.0032 0.0092
Echinococcus multilocularis pyruvate kinase 0.0018 0.0125 0.0125
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.015 0.1771 0.4379
Echinococcus multilocularis pyruvate kinase 0.0028 0.0246 0.0246
Trypanosoma brucei pyruvate kinase 1, putative 0.0035 0.0337 0.0508
Schistosoma mansoni dihydrofolate reductase 0.0284 0.3456 0.4068
Brugia malayi Dihydrofolate reductase 0.0284 0.3456 1
Echinococcus granulosus GPCR family 2 0.0047 0.0487 0.0573
Entamoeba histolytica hypothetical protein 0.0073 0.0814 1
Schistosoma mansoni hypothetical protein 0.001 0.0032 0.0038
Loa Loa (eye worm) hypothetical protein 0.0053 0.0559 0.1617
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0549 0.0646
Echinococcus multilocularis cpg binding protein 0.003 0.0279 0.0279
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0011 0.0033 0.0096
Echinococcus multilocularis dnaJ subfamily B 0.0408 0.4995 0.4995
Echinococcus multilocularis dihydrofolate reductase 0.0284 0.3456 0.3456
Echinococcus granulosus ETS transcription factor Elf 2 0.001 0.0032 0.0038
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0559 0.1105
Loa Loa (eye worm) hypothetical protein 0.0047 0.0487 0.1409
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0578 0.1158
Plasmodium falciparum pyruvate kinase 0.0035 0.0337 0.1871
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.015 0.1771 0.4379
Schistosoma mansoni pyruvate kinase 0.0035 0.0337 0.0397
Schistosoma mansoni hypothetical protein 0.001 0.0032 0.0038
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0149 0.0433
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.066 0.0777
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0109 0.126 1
Giardia lamblia Pyruvate kinase 0.0035 0.0337 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0559 0.1105
Leishmania major pyruvate kinase 0.0035 0.0337 0.0508
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0549 0.1588
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.0205 0.0842
Trypanosoma brucei pyruvate kinase 1 0.0035 0.0337 0.0508
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.0559 0.3819
Entamoeba histolytica hypothetical protein 0.0073 0.0814 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0284 0.3456 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0149 0.0433
Brugia malayi transcription factor E74 isoform 0.001 0.0032 0.0092
Echinococcus multilocularis ewsr:fli fusion protein type 0.001 0.0032 0.0032
Echinococcus multilocularis ETS transcription factor Elf 5 0.001 0.0032 0.0032
Mycobacterium ulcerans hypothetical protein 0.0166 0.1982 0.5542
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0149 0.0215
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0487 0.1409
Echinococcus granulosus protein C ets 2 0.001 0.0032 0.0038
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.001 0.0032 0.0092
Toxoplasma gondii exonuclease III APE 0.002 0.0149 0.0215
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0337 0.0508
Schistosoma mansoni pyruvate kinase 0.0018 0.0125 0.0147
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0559 0.3819
Loa Loa (eye worm) hypothetical protein 0.0148 0.1753 0.5071
Schistosoma mansoni gabp alpha 0.0072 0.0803 0.0945
Leishmania major mitochondrial DNA polymerase beta 0.0316 0.3851 1
Schistosoma mansoni hypothetical protein 0.0073 0.0814 0.0958
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0549 0.0549
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0109 0.126 1
Echinococcus multilocularis pyruvate kinase 0.0035 0.0337 0.0337
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0337 1
Echinococcus multilocularis neuropeptide receptor A26 0.0456 0.5604 0.5604
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.001 0.0032 0.0038
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0012 0.0012
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.0337 1
Echinococcus multilocularis pyruvate kinase 0.0018 0.0125 0.0125
Plasmodium vivax pyruvate kinase, putative 0.0035 0.0337 0.1871
Echinococcus multilocularis protein C ets 2 0.001 0.0032 0.0032
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0012 0.0014
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0073 0.0814 0.0814
Schistosoma mansoni cpg binding protein 0.0029 0.0259 0.0305
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0337 0.0976
Chlamydia trachomatis dihydrofolate reductase 0.0284 0.3456 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0148 0.1753 0.5071
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0549 0.0549
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0284 0.3456 1
Echinococcus granulosus dnaJ subfamily B 0.0408 0.4995 0.588
Echinococcus granulosus ewsr:fli fusion protein type 0.001 0.0032 0.0038
Brugia malayi Pyruvate kinase, muscle isozyme 0.0035 0.0337 0.0976
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.0803 0.0803
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0149 0.0215
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0549 0.0646
Brugia malayi Pyruvate kinase, M2 isozyme 0.0035 0.0337 0.0976
Brugia malayi hypothetical protein 0.0034 0.0326 0.0942
Schistosoma mansoni microtubule-associated protein tau 0.0688 0.8495 1
Leishmania major pyruvate kinase 0.0035 0.0337 0.0508
Entamoeba histolytica hypothetical protein 0.0073 0.0814 1
Schistosoma mansoni hypothetical protein 0.0047 0.0487 0.0573
Echinococcus multilocularis ETS transcription factor Elf 2 0.001 0.0032 0.0032
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0487 0.1409
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.0337 1
Echinococcus granulosus microtubule associated protein 2 0.0688 0.8495 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0032 0.0092
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0284 0.3456 1
Echinococcus multilocularis pyruvate kinase 0.0035 0.0337 0.0337
Brugia malayi CXXC zinc finger family protein 0.0029 0.0259 0.0749
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0487 0.0487
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0487 0.0573
Echinococcus multilocularis ETS transcription factor Elf 1 0.001 0.0032 0.0032
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0149 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0688 0.8495 0.8495
Brugia malayi Ets-domain containing protein 0.0072 0.0803 0.2324
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0487 0.1409
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0457 0.083
Schistosoma mansoni ets 0.001 0.0032 0.0038
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0259 0.0749
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0549 0.1588
Echinococcus granulosus dihydrofolate reductase 0.0284 0.3456 0.4068
Schistosoma mansoni elf1 0.001 0.0032 0.0038
Loa Loa (eye worm) hypothetical protein 0.0024 0.0205 0.0594
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0109 0.126 0.3001
Echinococcus granulosus ETS transcription factor Elf 1 0.001 0.0032 0.0038
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0012 0.0034
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0316 0.3851 1
Echinococcus multilocularis ets variant gene 4 0.001 0.0032 0.0032
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0457 0.083
Schistosoma mansoni ets-related 0.0219 0.2639 0.3107
Brugia malayi follicle stimulating hormone receptor 0.0245 0.296 0.8564
Schistosoma mansoni hypothetical protein 0.0024 0.0196 0.0231
Entamoeba histolytica hypothetical protein 0.0073 0.0814 1
Echinococcus granulosus pyruvate kinase 0.0018 0.0125 0.0147
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.001 0.003

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 33.8078 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 100 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

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

No literature references available for this target.

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