Detailed information for compound 1391714

Basic information

Technical information
  • TDR Targets ID: 1391714
  • Name: 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N- [2-(3,4-dimethoxyphenyl)ethyl]acetamide
  • MW: 430.878 | Formula: C18H20ClFN2O5S
  • H donors: 2 H acceptors: 3 LogP: 2.86 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCNC(=O)CNS(=O)(=O)c2ccc(c(c2)Cl)F)ccc1OC
  • InChi: 1S/C18H20ClFN2O5S/c1-26-16-6-3-12(9-17(16)27-2)7-8-21-18(23)11-22-28(24,25)13-4-5-15(20)14(19)10-13/h3-6,9-10,22H,7-8,11H2,1-2H3,(H,21,23)
  • InChiKey: WXBAVLIJYJBIAH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(3-chloro-4-fluoro-phenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
  • 2-[(3-chloro-4-fluoro-phenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]ethanamide
  • 2-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
  • MLS001179085
  • SMR000477854
  • AQ-750/42594762
  • T5890232

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0069 0.111 0.2258
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Plasmodium vivax vivapain-2 0.0159 0.4917 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0069 0.111 0.2258
Trypanosoma cruzi cruzipain precursor, putative 0.0159 0.4917 1
Echinococcus granulosus cathepsin L 0.0084 0.171 0.2487
Onchocerca volvulus Cathepsin L homolog 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0107 0.2731 0.5553
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0051 0.0331 0.0673
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0159 0.4917 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0159 0.4917 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0159 0.4917 0.715
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0107 0.2731 0.5553
Echinococcus granulosus cathepsin L cysteine protease 0.0084 0.171 0.2487
Loa Loa (eye worm) hypothetical protein 0.0153 0.4653 0.9463
Leishmania major cathepsin L-like protease 0.0159 0.4917 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Leishmania major cathepsin L-like protease 0.0159 0.4917 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0159 0.4917 1
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Loa Loa (eye worm) fibroinase 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0084 0.171 0.3478
Loa Loa (eye worm) cathepsin B 0.0069 0.111 0.2258
Echinococcus multilocularis cysteine protease 0.0159 0.4917 0.715
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0159 0.4917 0.715
Schistosoma mansoni cathepsin F (C01 family) 0.0159 0.4917 0.715
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0159 0.4917 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0331 0.0673
Brugia malayi Cathepsin L-like cysteine proteinase 0.0107 0.2731 0.5553
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Toxoplasma gondii cathepsin B 0.0069 0.111 0.2258
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0159 0.4917 1
Brugia malayi cathepsin L-like precursor 0.0107 0.2731 0.5553
Brugia malayi Cathepsin L-like precursor 0.0159 0.4917 1
Echinococcus multilocularis cathepsin L 0.0084 0.171 0.2487
Trypanosoma cruzi cysteine peptidase, putative 0.0159 0.4917 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0153 0.4653 0.6766
Brugia malayi Papain family cysteine protease containing protein 0.0084 0.171 0.3478
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0084 0.171 0.2487
Leishmania major cathepsin L-like protease 0.0159 0.4917 1
Onchocerca volvulus 0.0107 0.2731 0.5553
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0159 0.4917 1
Leishmania major cathepsin L-like protease 0.0159 0.4917 1
Loa Loa (eye worm) ctsf protein 0.0159 0.4917 1
Leishmania major cathepsin L-like protease 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0159 0.4917 1
Trypanosoma cruzi cysteine proteinase, putative 0.0084 0.171 0.3478
Onchocerca volvulus 0.0159 0.4917 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.2731 0.5553
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0084 0.171 0.3478
Brugia malayi Cathepsin L-like precursor 0.0159 0.4917 1
Leishmania major cathepsin L-like protease 0.0159 0.4917 1
Echinococcus granulosus cathepsin b 0.0153 0.4653 0.6766
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0153 0.4653 0.6766
Brugia malayi Cathepsin L-like precursor 0.0159 0.4917 1
Onchocerca volvulus 0.0159 0.4917 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0159 0.4917 1
Giardia lamblia Cathepsin B precursor 0.0069 0.111 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.4917 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0084 0.171 0.2487
Giardia lamblia Cathepsin B precursor 0.0069 0.111 0.5
Trypanosoma cruzi cysteine protease, putative 0.0084 0.171 0.3478
Leishmania major cysteine peptidase A (CPA) 0.0159 0.4917 1
Echinococcus multilocularis cysteine protease 0.0159 0.4917 0.715
Echinococcus granulosus cathepsin l1 0.0159 0.4917 0.715
Brugia malayi Cathepsin L-like precursor 0.0107 0.2731 0.5553
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0153 0.4653 0.6766
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Plasmodium vivax unspecified product 0.0051 0.0331 0.0673
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0159 0.4917 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0331 0.0673
Schistosoma mansoni hypothetical protein 0.0205 0.6878 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0159 0.4917 1
Trypanosoma cruzi cysteine peptidase, putative 0.0084 0.171 0.3478
Echinococcus multilocularis cathepsin b 0.0153 0.4653 0.6766
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0051 0.0331 0.0673
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Brugia malayi cathepsin F-like cysteine proteinase 0.0051 0.0331 0.0673
Brugia malayi Cathepsin L-like precursor 0.0107 0.2731 0.5553
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Plasmodium vivax unspecified product 0.0084 0.171 0.3478
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0084 0.171 0.3478
Onchocerca volvulus 0.0159 0.4917 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.2731 0.5553
Loa Loa (eye worm) cysteine protease 0.0159 0.4917 1
Echinococcus granulosus cathepsin b 0.0153 0.4653 0.6766
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0159 0.4917 1
Brugia malayi Papain family cysteine protease containing protein 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0159 0.4917 0.715
Echinococcus granulosus cathepsin l1 0.0107 0.2731 0.397
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0084 0.171 0.2487
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0153 0.4653 0.6766
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0159 0.4917 1
Brugia malayi Cathepsin L-like precursor 0.0159 0.4917 1
Entamoeba histolytica cysteine protease, putative 0.0159 0.4917 1
Plasmodium vivax vivapain-1 0.0084 0.171 0.3478
Trypanosoma cruzi cysteine peptidase, putative 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Onchocerca volvulus 0.0159 0.4917 1
Onchocerca volvulus 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Schistosoma mansoni cathepsin s 0.0051 0.0331 0.0481
Toxoplasma gondii cathepsin CPL 0.0159 0.4917 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0153 0.4653 0.9463
Leishmania major cathepsin L-like protease 0.0159 0.4917 1
Onchocerca volvulus Cathepsin L homolog 0.0159 0.4917 1
Brugia malayi Cathepsin L-like precursor 0.0159 0.4917 1
Echinococcus multilocularis cathepsin b 0.0153 0.4653 0.6766
Trypanosoma cruzi cysteine peptidase, putative 0.0159 0.4917 1
Echinococcus granulosus cysteine protease 0.0084 0.171 0.2487
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0159 0.4917 1
Schistosoma mansoni cathepsin F (C01 family) 0.0107 0.2731 0.397
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0069 0.111 0.2258
Trypanosoma brucei cysteine peptidase C (CPC) 0.0069 0.111 0.2258
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Trypanosoma cruzi cruzipain precursor, putative 0.0051 0.0331 0.0673
Onchocerca volvulus Cathepsin F homolog 0.0159 0.4917 1
Brugia malayi Papain family cysteine protease containing protein 0.0084 0.171 0.3478
Brugia malayi Cathepsin L-like precursor 0.0159 0.4917 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0159 0.4917 0.715
Echinococcus multilocularis cathepsin L cysteine protease 0.0159 0.4917 0.715
Loa Loa (eye worm) hypothetical protein 0.0051 0.0331 0.0673
Entamoeba histolytica cysteine proteinase, putative 0.0159 0.4917 1
Trypanosoma cruzi cysteine peptidase, putative 0.0051 0.0331 0.0673
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Leishmania major cathepsin L-like protease 0.0159 0.4917 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0159 0.4917 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.2731 0.5553
Echinococcus granulosus cathepsin l cysteine peptidase 0.0159 0.4917 0.715
Schistosoma mansoni hypothetical protein 0.0205 0.6878 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0084 0.171 0.3478
Echinococcus granulosus geminin 0.0205 0.6878 1
Trypanosoma cruzi cysteine peptidase, putative 0.0159 0.4917 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0107 0.2731 0.5553
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0159 0.4917 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0153 0.4653 0.9463
Schistosoma mansoni cathepsin F (C01 family) 0.0159 0.4917 0.715
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0069 0.111 0.1614
Brugia malayi Cathepsin L-like precursor 0.0051 0.0331 0.0673
Onchocerca volvulus 0.0159 0.4917 1
Plasmodium vivax vivapain-3 0.0084 0.171 0.3478
Onchocerca volvulus 0.0159 0.4917 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0159 0.4917 1
Entamoeba histolytica cysteine proteinase, putative 0.0159 0.4917 1
Giardia lamblia Cathepsin B precursor 0.0069 0.111 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0107 0.2731 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0084 0.171 0.3478
Plasmodium vivax vivapain-2 0.0159 0.4917 1
Trypanosoma cruzi cysteine proteinase, putative 0.0084 0.171 0.3478
Echinococcus multilocularis geminin 0.0205 0.6878 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1889 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 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) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 18.526 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.