Detailed information for compound 1287209

Basic information

Technical information
  • TDR Targets ID: 1287209
  • Name: N-(3-chloro-4-methylphenyl)-4-(4-oxopyrrolo[2 ,1-c]quinoxalin-5-yl)butanamide
  • MW: 393.866 | Formula: C22H20ClN3O2
  • H donors: 1 H acceptors: 2 LogP: 3.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)Cl)C)CCCn1c(=O)c2cccn2c2c1cccc2
  • InChi: 1S/C22H20ClN3O2/c1-15-10-11-16(14-17(15)23)24-21(27)9-5-13-26-19-7-3-2-6-18(19)25-12-4-8-20(25)22(26)28/h2-4,6-8,10-12,14H,5,9,13H2,1H3,(H,24,27)
  • InChiKey: FDLVWJLZVMRTCS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-chloro-4-methyl-phenyl)-4-(4-oxopyrrolo[2,1-c]quinoxalin-5-yl)butanamide
  • N-(3-chloro-4-methylphenyl)-4-(4-oxo-5-pyrrolo[2,1-c]quinoxalinyl)butanamide
  • N-(3-chloro-4-methyl-phenyl)-4-(4-ketopyrrolo[2,1-c]quinoxalin-5-yl)butyramide
  • E228-1325
  • NCGC00121518-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0036 0.0178 0.5
Echinococcus granulosus GA binding protein alpha chain 0.0073 0.0661 0.35
Echinococcus granulosus geminin 0.0167 0.189 1
Schistosoma mansoni hypothetical protein 0.0152 0.1696 0.6473
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0362 0.0791
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1346 0.5137
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0362 0.0861
Echinococcus multilocularis tar DNA binding protein 0.0125 0.1346 0.1346
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0888 0.0888
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1346 0.5137
Schistosoma mansoni hypothetical protein 0.0167 0.189 0.7215
Brugia malayi Ets-domain containing protein 0.0073 0.0661 0.1983
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0369 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.1696 0.1696
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0369 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.0522 0.1395
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1346 0.5137
Schistosoma mansoni thyroid hormone receptor 0.0164 0.1856 0.7085
Brugia malayi RNA binding protein 0.0125 0.1346 0.4546
Loa Loa (eye worm) TAR-binding protein 0.0125 0.1346 0.4504
Brugia malayi MH2 domain containing protein 0.0236 0.2802 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0178 0.0939
Brugia malayi hypothetical protein 0.0051 0.0369 0.0889
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0369 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0178 0.0678
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.0888 0.2833
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0888 0.3391
Schistosoma mansoni thyroid hormone receptor 0.0164 0.1856 0.7085
Brugia malayi TAR-binding protein 0.0125 0.1346 0.4546
Brugia malayi Ets-domain containing protein 0.0073 0.0661 0.1983
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.1696 0.8972
Schistosoma mansoni hypothetical protein 0.0034 0.0152 0.0581
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0369 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0362 0.0861
Entamoeba histolytica hypothetical protein 0.0036 0.0178 0.5
Brugia malayi Fli-1 protein 0.0222 0.2619 0.9317
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0369 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0178 0.0678
Loa Loa (eye worm) MH2 domain-containing protein 0.0236 0.2802 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1346 0.5137
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0888 0.3391
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0369 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.1346 0.4546
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0152 0.0076
Loa Loa (eye worm) fli-1 protein 0.0222 0.2619 0.9312
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0888 0.3391
Echinococcus multilocularis GA binding protein alpha chain 0.0073 0.0661 0.0661
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1346 0.5137
Loa Loa (eye worm) hypothetical protein 0.0051 0.0369 0.0819
Leishmania major hypothetical protein, conserved 0.0051 0.0369 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0888 0.47
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0369 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.1856 0.1856
Loa Loa (eye worm) transcription factor SMAD2 0.0236 0.2802 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.1346 0.4504
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0888 0.0888
Brugia malayi hypothetical protein 0.0036 0.0178 0.0171
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0073 0.0661 0.1922
Schistosoma mansoni ets-related 0.0222 0.2619 1
Entamoeba histolytica hypothetical protein 0.0036 0.0178 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0178 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0178 0.0178
Schistosoma mansoni gabp alpha 0.0073 0.0661 0.2525
Loa Loa (eye worm) RNA binding protein 0.0125 0.1346 0.4504
Schistosoma mansoni hypothetical protein 0.0167 0.189 0.7215
Echinococcus granulosus tar DNA binding protein 0.0125 0.1346 0.712
Echinococcus multilocularis geminin 0.0167 0.189 0.189
Loa Loa (eye worm) hypothetical protein 0.005 0.0362 0.0791
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0888 0.47
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.0888 0.2778

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0355 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 2.2387 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) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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
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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