Detailed information for compound 1448826

Basic information

Technical information
  • TDR Targets ID: 1448826
  • Name: N-[3-[(2-chloro-4-nitrophenyl)amino]-2,2-dime thylpropyl]methanesulfonamide
  • MW: 335.807 | Formula: C12H18ClN3O4S
  • H donors: 2 H acceptors: 4 LogP: 3.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(ccc1NCC(CNS(=O)(=O)C)(C)C)[N+](=O)[O-]
  • InChi: 1S/C12H18ClN3O4S/c1-12(2,8-15-21(3,19)20)7-14-11-5-4-9(16(17)18)6-10(11)13/h4-6,14-15H,7-8H2,1-3H3
  • InChiKey: NGAQVSJGAFWSDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[(2-chloro-4-nitro-phenyl)amino]-2,2-dimethyl-propyl]methanesulfonamide
  • N-[3-(2-Chloro-4-nitro-phenylamino)-2,2-dimethyl-propyl]-methanesulfonamide
  • N-[3-(2-Chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide
  • A2481/0105412
  • N-{3-[(2-chloro-4-nitrophenyl)amino]-2,2-dimethylpropyl}methanesulfonamide
  • SMR000135620
  • EU-0085950
  • ZINC04558022
  • MLS000530642

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intermediate filament proteins 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament protein 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
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis 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 granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus 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 japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni aminopeptidase A (M01 family) 0.0116 0.0486 0.0486
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0116 0.0486 0.0486
Loa Loa (eye worm) leukotriene A4 hydrolase 0.2187 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Toxoplasma gondii aminopeptidase n, putative 0.0116 0.0486 1
Brugia malayi TATA binding protein associated factor 0.0116 0.0486 0.1062
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Brugia malayi hypothetical protein 0.0116 0.0486 0.1062
Loa Loa (eye worm) hypothetical protein 0.0116 0.0486 0.0486
Echinococcus multilocularis muscleblind protein 0.018 0.0781 0.0781
Schistosoma mansoni lamin 0.0033 0.0101 0.0101
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0116 0.0486 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0289 0.0289
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0032 0.007
Brugia malayi hypothetical protein 0.0116 0.0486 0.1062
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0101 0.0222
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0116 0.0486 1
Onchocerca volvulus 0.0116 0.0486 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Echinococcus multilocularis lamin 0.0033 0.0101 0.0101
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0289 0.0289
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0024 0.0024
Mycobacterium ulcerans aminopeptidase N PepN 0.0116 0.0486 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0024 0.0024
Schistosoma mansoni intermediate filament proteins 0.0033 0.0101 0.0101
Trypanosoma brucei Aminopeptidase M1, putative 0.0116 0.0486 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0116 0.0486 0.0486
Loa Loa (eye worm) hypothetical protein 0.018 0.0781 0.0781
Echinococcus granulosus intermediate filament protein 0.0033 0.0101 0.0101
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0116 0.0486 0.5
Echinococcus granulosus lamin 0.0033 0.0101 0.0101
Trypanosoma cruzi Aminopeptidase M1, putative 0.0116 0.0486 0.5
Echinococcus granulosus aminopeptidase N 0.0116 0.0486 0.0486
Echinococcus multilocularis leukotriene A 4 hydrolase 0.2187 1 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0116 0.0486 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0096 0.0096
Brugia malayi Muscleblind-like protein 0.018 0.0781 0.1707
Toxoplasma gondii aminopeptidase N, putative 0.0116 0.0486 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0118 0.0118
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.0116 0.0486 0.0486
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0289 0.5
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0116 0.0486 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0116 0.0486 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0134 0.0134
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Toxoplasma gondii aminopeptidase N protein 0.0116 0.0486 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0118 0.0118
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0116 0.0486 0.5
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0134 0.0134
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0116 0.0486 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0024 0.0024
Entamoeba histolytica aminopeptidase, putative 0.0116 0.0486 0.5
Onchocerca volvulus 0.0116 0.0486 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0116 0.0486 0.5
Loa Loa (eye worm) aminopeptidase N 0.0116 0.0486 0.0486
Loa Loa (eye worm) hypothetical protein 0.0032 0.0099 0.0099
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0116 0.0486 0.5
Brugia malayi Peptidase family M1 containing protein 0.0116 0.0486 0.1062
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Loa Loa (eye worm) hypothetical protein 0.0116 0.0486 0.0486
Loa Loa (eye worm) TATA binding protein associated factor 0.0116 0.0486 0.0486
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0289 0.0289
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.2187 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0116 0.0486 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Trypanosoma cruzi aminopeptidase, putative 0.0116 0.0486 0.5
Echinococcus granulosus muscleblind protein 0.018 0.0781 0.0781
Echinococcus multilocularis aminopeptidase N 0.0116 0.0486 0.0486
Schistosoma mansoni lamin 0.0033 0.0101 0.0101
Echinococcus multilocularis lamin dm0 0.0033 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.0033 0.0101 0.0101
Brugia malayi intermediate filament protein 0.0033 0.0101 0.0222
Onchocerca volvulus 0.0116 0.0486 1
Trypanosoma brucei aminopeptidase, putative 0.0116 0.0486 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0116 0.0486 0.5
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0116 0.0486 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0116 0.0486 1
Brugia malayi Peptidase family M1 containing protein 0.0116 0.0486 0.1062
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0032 0.0032
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0116 0.0486 1
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0116 0.0486 0.0486
Brugia malayi hypothetical protein 0.1006 0.4571 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0118 0.0118
Loa Loa (eye worm) hypothetical protein 0.0015 0.0021 0.0021
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0116 0.0486 0.0486
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0118 0.0259
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0116 0.0486 0.0486
Trypanosoma cruzi aminopeptidase, putative 0.0116 0.0486 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0116 0.0486 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0021 0.0021
Echinococcus multilocularis musashi 0.0033 0.0101 0.0101
Echinococcus multilocularis muscleblind protein 1 0.018 0.0781 0.0781
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0289 0.0289
Brugia malayi Peptidase family M1 containing protein 0.0116 0.0486 0.1062
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0116 0.0486 0.0486
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0116 0.0486 1
Loa Loa (eye worm) hypothetical protein 0.018 0.0781 0.0781
Echinococcus granulosus lamin dm0 0.0033 0.0101 0.0101
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0101 0.0101
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0116 0.0486 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0116 0.0486 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 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
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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 (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 63.0957 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

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.

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