Detailed information for compound 1347603

Basic information

Technical information
  • TDR Targets ID: 1347603
  • Name: 2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sul fonyl-methylamino]-N-(4-chloro-2-methylphenyl )acetamide
  • MW: 449.951 | Formula: C21H24ClN3O4S
  • H donors: 1 H acceptors: 4 LogP: 2.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C)C)Nc1ccc(cc1C)Cl
  • InChi: 1S/C21H24ClN3O4S/c1-14-11-17(22)6-8-19(14)23-21(27)13-24(3)30(28,29)18-7-9-20-16(12-18)5-4-10-25(20)15(2)26/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,23,27)
  • InChiKey: VKHMAUSGAKQUQZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl-methyl-amino]-N-(4-chloro-2-methyl-phenyl)acetamide
  • N-(4-chloro-2-methyl-phenyl)-2-[(1-ethanoyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl-methyl-amino]ethanamide
  • NCGC00135546-01
  • G855-4159

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Thyroid hormone receptor alpha, 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.006 0.1191 1
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0936 1
Echinococcus multilocularis lamin dm0 0.0033 0.0504 0.0429
Schistosoma mansoni hypothetical protein 0.0152 0.3525 0.3949
Echinococcus multilocularis musashi 0.0033 0.0504 0.0429
Toxoplasma gondii thioredoxin reductase 0.005 0.0936 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0504 0.1554
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0588 0.2026
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.3525 0.3474
Plasmodium falciparum thioredoxin reductase 0.005 0.0936 1
Schistosoma mansoni lamin 0.0033 0.0504 0.045
Echinococcus multilocularis lamin 0.0033 0.0504 0.0429
Brugia malayi glutathione reductase 0.005 0.0936 0.3224
Mycobacterium tuberculosis Probable oxidoreductase 0.0126 0.2863 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0504 0.1554
Schistosoma mansoni hypothetical protein 0.0036 0.0588 0.0547
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0126 0.2863 1
Echinococcus multilocularis geminin 0.0359 0.8751 0.8741
Schistosoma mansoni lamin 0.0033 0.0504 0.045
Echinococcus granulosus lamin 0.0033 0.0504 0.0429
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3834 0.4306
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0504 0.1737
Loa Loa (eye worm) glutathione reductase 0.005 0.0936 0.3074
Echinococcus granulosus lamin dm0 0.0033 0.0504 0.0429
Schistosoma mansoni intermediate filament proteins 0.0033 0.0504 0.045
Loa Loa (eye worm) hypothetical protein 0.006 0.1191 0.3973
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0113 0.2548 0.8753
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0122 0.0419
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0588 0.1849
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0936 0.0864
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0588 0.0514
Loa Loa (eye worm) hypothetical protein 0.0032 0.0489 0.1501
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.1641 0.5654
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.2902 1
Plasmodium falciparum glutathione reductase 0.005 0.0936 1
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0936 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0017 0.0115 0.5
Schistosoma mansoni hypothetical protein 0.0359 0.8751 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0115 0.0038
Loa Loa (eye worm) hypothetical protein 0.0113 0.2548 0.8753
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0115 0.0038
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0504 0.1554
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0113 0.2548 0.878
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.2902 1
Trichomonas vaginalis glutathione reductase, putative 0.0017 0.0115 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0588 0.2026
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.0936 0.2985
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0588 0.0514
Echinococcus granulosus GPCR family 2 0.0036 0.0588 0.0514
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0126 0.2863 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.3525 0.3474
Trichomonas vaginalis mercuric reductase, putative 0.0017 0.0115 0.5
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0936 0.3074
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0017 0.0115 0.5
Leishmania major trypanothione reductase 0.005 0.0936 1
Schistosoma mansoni hypothetical protein 0.0036 0.0588 0.0547
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0017 0.0115 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0588 0.0547
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0936 0.0864
Trypanosoma brucei trypanothione reductase 0.005 0.0936 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0115 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0113 0.2543 0.8837
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3834 0.4306
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0078 0.0053
Schistosoma mansoni hypothetical protein 0.0359 0.8751 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0017 0.0115 0.5
Echinococcus multilocularis GPCR, family 2 0.0036 0.0588 0.0514
Schistosoma mansoni hypothetical protein 0.0078 0.1641 0.1766
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.0588 0.0514
Echinococcus granulosus intermediate filament protein 0.0033 0.0504 0.0429
Echinococcus granulosus geminin 0.0359 0.8751 0.8741
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0115 0.0398
Mycobacterium tuberculosis Probable reductase 0.0113 0.2543 0.8837
Loa Loa (eye worm) hypothetical protein 0.0036 0.0588 0.1849
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0113 0.2543 0.8837
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.3834 0.3786
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0115 0.5
Brugia malayi Thioredoxin reductase 0.005 0.0936 0.3224
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0122 0.0207
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0113 0.2543 0.8837
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0113 0.2543 0.8837
Brugia malayi intermediate filament protein 0.0033 0.0504 0.1737
Brugia malayi Calcitonin receptor-like protein seb-1 0.0113 0.2548 0.878
Schistosoma mansoni hypothetical protein 0.0036 0.0588 0.0547
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0115 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.0588 0.0514
Treponema pallidum NADH oxidase 0.0017 0.0115 0.5
Brugia malayi MH2 domain containing protein 0.0127 0.2902 1
Plasmodium vivax glutathione reductase, putative 0.005 0.0936 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0126 0.2863 1
Schistosoma mansoni cellular tumor antigen P53 0.006 0.1191 0.1245
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0113 0.2543 0.8837
Loa Loa (eye worm) hypothetical protein 0.0078 0.1641 0.5558

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0014 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) = 0.02 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.1 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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