Detailed information for compound 1435037

Basic information

Technical information
  • TDR Targets ID: 1435037
  • Name: (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4 -methylsulfanylbutanoic acid
  • MW: 296.385 | Formula: C14H20N2O3S
  • H donors: 3 H acceptors: 3 LogP: 2.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1ccc(cc1C)C
  • InChi: 1S/C14H20N2O3S/c1-9-4-5-11(10(2)8-9)15-14(19)16-12(13(17)18)6-7-20-3/h4-5,8,12H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
  • InChiKey: AAOBSPUWTDJXRC-LBPRGKRZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylsulfanyl-butanoic acid
  • (2S)-2-[[[(2,4-dimethylphenyl)amino]-oxomethyl]amino]-4-(methylthio)butanoic acid
  • (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-(methylthio)butyric acid
  • SMR000045900
  • MLS000080863

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0018 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Toxoplasma gondii target of rapamycin (TOR), putative 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0018 0.0316 0.0836
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.142 0.4393
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Brugia malayi Inositol-1 0.0045 0.142 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0018 0.0316 0.0978
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.142 0.4393
Schistosoma mansoni inositol monophosphatase 0.0045 0.142 0.3752
Trypanosoma brucei RNA helicase, putative 0.0102 0.3784 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.142 0.3752
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0018 0.0316 0.0978
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.142 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.142 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.142 0.142
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.142 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.1228 0.5
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0018 0.0316 0.0836
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0.3232 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0018 0.0316 0.0836
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.142 0.3612
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Loa Loa (eye worm) hypothetical protein 0.0011 0.0047 0.0329
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.142 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0018 0.0316 0.0836
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.142 0.142
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0011 0.0047 0.0329
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.142 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0018 0.0316 0.0836
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0047 0.0329
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.142 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.1228 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0316 0.2227
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0018 0.0316 0.0316
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.142 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0254 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0018 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0018 0.0316 0.0836
Loa Loa (eye worm) inositol-1 0.0045 0.142 1
Schistosoma mansoni hypothetical protein 0.0102 0.3784 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0047 0.0329
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0018 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0018 0.0316 0.0836
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0316 0.2227
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0011 0.0047 0.0123
Schistosoma mansoni inositol monophosphatase 0.0045 0.142 0.3752
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0018 0.0316 0.0978
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0018 0.0316 0.0316
Giardia lamblia GTOR 0.0018 0.0316 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0316 0.2227
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0018 0.0316 0.2227
Leishmania major hypothetical protein, conserved 0.0092 0.3371 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0316 0.2227
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0018 0.0316 0.0978

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0631 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.3323 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) 23.9341 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 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.

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