Detailed information for compound 1364623

Basic information

Technical information
  • TDR Targets ID: 1364623
  • Name: N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-met hylbenzamide
  • MW: 380.889 | Formula: C18H21ClN2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)c1ccccc1C)Cl)CC
  • InChi: 1S/C18H21ClN2O3S/c1-4-21(5-2)25(23,24)14-10-11-16(19)17(12-14)20-18(22)15-9-7-6-8-13(15)3/h6-12H,4-5H2,1-3H3,(H,20,22)
  • InChiKey: XRRORJCZZNYMEY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-methyl-benzamide
  • SMR000162546
  • N-{2-chloro-5-[(diethylamino)sulfonyl]phenyl}-2-methylbenzamide
  • ZINC04374006
  • MLS000539802
  • AP-906/42850357

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.1025 0.0878
Loa Loa (eye worm) hypothetical protein 0.0098 0.4467 0.4467
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0508 0.056
Leishmania major cytochrome p450-like protein 0.0039 0.0185 0.0055
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.6661 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0161 0.0161
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0508 0.0352
Schistosoma mansoni hypothetical protein 0.0039 0.0185 0.0204
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.6621 0.6621
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0039 0.0185 0.0055
Loa Loa (eye worm) hypothetical protein 0.0101 0.4669 0.4669
Brugia malayi Thioredoxin reductase 0.0051 0.1025 0.1025
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0905 0.0999
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0098 0.4467 0.4931
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1224 0.1224
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0905 0.0999
Echinococcus granulosus cytochrome P450 2K1 0.0039 0.0185 0.0024
Trypanosoma brucei cytochrome P450, putative 0.0056 0.1424 0.2934
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0905 0.0905
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0508 0.0352
Echinococcus granulosus CAAX prenyl protease 2 0.0098 0.4467 0.4376
Echinococcus multilocularis CAAX prenyl protease 2 0.0098 0.4467 0.4376
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.5726 0.8557
Loa Loa (eye worm) hypothetical protein 0.0101 0.4669 0.4669
Mycobacterium tuberculosis Probable reductase 0.0115 0.5726 0.8557
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0905 0.0756
Entamoeba histolytica CAAX prenyl protease family 0.0098 0.4467 1
Toxoplasma gondii thioredoxin reductase 0.0051 0.1025 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1224 0.1224
Schistosoma mansoni hypothetical protein 0.0043 0.0508 0.056
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0174 1 1
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0098 0.4467 1
Loa Loa (eye worm) glutathione reductase 0.0051 0.1025 0.1025
Trypanosoma cruzi cytochrome P450, putative 0.0056 0.1424 0.2934
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.5726 0.8557
Brugia malayi Trypsin family protein 0.0101 0.4669 0.4669
Brugia malayi MH2 domain containing protein 0.0128 0.6621 0.6621
Trypanosoma cruzi cytochrome P450, putative 0.0056 0.1424 0.2934
Plasmodium falciparum glutathione reductase 0.0051 0.1025 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0039 0.0185 0.0055
Plasmodium falciparum thioredoxin reductase 0.0051 0.1025 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.1025 0.1025
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0098 0.4467 0.4931
Leishmania major cytochrome p450-like protein 0.0039 0.0185 0.0055
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.1025 0.1297
Plasmodium vivax glutathione reductase, putative 0.0051 0.1025 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.6661 1
Trypanosoma brucei trypanothione reductase 0.0051 0.1025 0.2007
Schistosoma mansoni alpha-glucosidase 0.015 0.8239 0.9095
Entamoeba histolytica hypothetical protein 0.0043 0.0508 0.0805
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.1025 0.2007
Loa Loa (eye worm) hypothetical protein 0.0053 0.1224 0.1224
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0056 0.1424 1
Schistosoma mansoni cytochrome P450 0.0039 0.0185 0.0204
Brugia malayi CAAX amino terminal protease family protein 0.0098 0.4467 0.4467
Brugia malayi hypothetical protein 0.0043 0.0508 0.0508
Brugia malayi Cytochrome P450 family protein 0.0056 0.1424 0.1424
Echinococcus multilocularis 0.0039 0.0185 0.0024
Toxoplasma gondii cytochrome p450 superfamily protein 0.0039 0.0185 0.0275
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.4669 0.5154
Loa Loa (eye worm) cytochrome P450 family protein 0.0138 0.7344 0.7344
Brugia malayi Cytochrome P450 family protein 0.0056 0.1424 0.1424
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.5726 0.8557
Schistosoma mansoni alpha glucosidase 0.0039 0.0161 0.0178
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0039 0.0185 0.0055
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.5726 0.8557
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0905 0.0905
Brugia malayi Cytochrome P450 family protein 0.0039 0.0185 0.0185
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.6661 1
Onchocerca volvulus 0.0101 0.4669 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.1424 0.1424
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0905 0.0756
Trypanosoma brucei CAAX amino terminal protease, putative 0.0098 0.4467 1
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0039 0.0185 0.0055
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0905 0.0756
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.5726 0.8557
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0905 0.0999
Leishmania major cytochrome p450-like protein 0.0056 0.1424 0.2934
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0039 0.0185 0.0055
Echinococcus multilocularis lysosomal alpha glucosidase 0.0174 1 1
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0098 0.4467 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.4669 0.5154
Entamoeba histolytica hypothetical protein 0.0043 0.0508 0.0805
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0098 0.4467 1
Entamoeba histolytica hypothetical protein 0.0043 0.0508 0.0805
Brugia malayi glutathione reductase 0.0051 0.1025 0.1025
Leishmania major trypanothione reductase 0.0051 0.1025 0.2007
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0161 0.0161
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0098 0.4467 1
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.1025 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0508 0.0805
Schistosoma mansoni alpha-glucosidase 0.015 0.8239 0.9095
Loa Loa (eye worm) cytochrome P450 0.0039 0.0185 0.0185
Giardia lamblia Hypothetical protein 0.0098 0.4467 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.1424 0.1424
Onchocerca volvulus 0.0101 0.4669 0.9988
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0115 0.5726 0.8557
Loa Loa (eye worm) CYP4Cod1 0.0056 0.1424 0.1424
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.6621 0.6621
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.6661 1
Brugia malayi cytochrome P450 0.0039 0.0185 0.0185
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0905 0.0756
Echinococcus granulosus lysosomal alpha glucosidase 0.0174 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.1025 0.0878
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1224 0.1224
Brugia malayi Cytochrome P450 family protein 0.0138 0.7344 0.7344
Echinococcus multilocularis lysosomal alpha glucosidase 0.0174 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 7.079457844 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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