Detailed information for compound 1645005

Basic information

Technical information
  • TDR Targets ID: 1645005
  • Name: 2-[[2-[(4-methylphenyl)sulfonylcarbamoylamino ]acetyl]amino]acetic acid
  • MW: 329.329 | Formula: C12H15N3O6S
  • H donors: 4 H acceptors: 6 LogP: -0.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NS(=O)(=O)c1ccc(cc1)C)NCC(=O)NCC(=O)O
  • InChi: 1S/C12H15N3O6S/c1-8-2-4-9(5-3-8)22(20,21)15-12(19)14-6-10(16)13-7-11(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,17,18)(H2,14,15,19)
  • InChiKey: HJIMURZMWUDSJM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[2-[[[(4-methylphenyl)sulfonylamino]-oxomethyl]amino]-1-oxoethyl]amino]acetic acid
  • 2-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethanoylamino]ethanoic acid
  • NSC700722
  • NCI60_036212

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0137 0.282 0.2501
Trichomonas vaginalis PIKK family atypical protein kinase 0.0241 0.5588 0.5588
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.621 0.621
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.2096 0.2096
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.006 0.0777 0.0367
Trichomonas vaginalis chromobox protein, putative 0.0076 0.122 0.122
Trichomonas vaginalis PIKK family atypical protein kinase 0.0137 0.282 0.282
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0426 0.0303
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0137 0.282 0.2501
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0426 0.0303
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0408 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.1399 0.1324
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0408 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0331 0.0646
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0408 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0228 0.0103
Loa Loa (eye worm) phosphatidylinositol 3 0.0137 0.282 0.2757
Trypanosoma brucei unspecified product 0.0039 0.0228 0.0103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.842 0.842
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0193 0.4306 0.4233
Trichomonas vaginalis PIKK family atypical protein kinase 0.0324 0.779 0.779
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0051 0.0543 0.0123
Mycobacterium ulcerans DNA polymerase IV 0.0046 0.0426 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.1474 0.14
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0077 0.124 0.0851
Trichomonas vaginalis PIKK family atypical protein kinase 0.022 0.5021 0.5021
Trichomonas vaginalis conserved hypothetical protein 0.006 0.0777 0.0777
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.7232 0.7232
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0217 0.0091
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0408 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0426 0.0303
Trichomonas vaginalis PIKK family atypical protein kinase 0.0137 0.282 0.282
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0077 0.124 0.0851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0324 0.779 0.779
Trichomonas vaginalis PIKK family atypical protein kinase 0.022 0.503 0.503
Loa Loa (eye worm) heterochromatin protein 1 0.0076 0.122 0.1144
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0426 0.0303
Echinococcus granulosus serine protein kinase ATM 0.0077 0.124 0.0851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0077 0.124 0.124
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0426 0.0303
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0689 0.0608
Trichomonas vaginalis PIKK family atypical protein kinase 0.0324 0.779 0.779
Loa Loa (eye worm) hypothetical protein 0.0077 0.124 0.1164
Trichomonas vaginalis PIKK family atypical protein kinase 0.022 0.503 0.503
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.006 0.0777 0.0367
Loa Loa (eye worm) hypothetical protein 0.0035 0.0127 0.0041
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0543 0.0543
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.7232 0.7232
Trichomonas vaginalis PIKK family atypical protein kinase 0.0408 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0426 0.0303
Trichomonas vaginalis PIKK family atypical protein kinase 0.0241 0.5588 0.5588
Trichomonas vaginalis PIKK family atypical protein kinase 0.022 0.5021 0.5021
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0426 0.0303
Schistosoma mansoni hypothetical protein 0.006 0.0777 0.0572
Trichomonas vaginalis PIKK family atypical protein kinase 0.0244 0.5652 0.5652
Echinococcus multilocularis chromobox protein 1 0.0076 0.122 0.083
Schistosoma mansoni chromobox protein 0.0076 0.122 0.1026
Trichomonas vaginalis PIKK family atypical protein kinase 0.0051 0.0543 0.0543
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0325 0.7798 0.777
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.0426 0.0303
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0417 0.0417
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0137 0.282 0.2501
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0408 1 1
Onchocerca volvulus 0.0177 0.388 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0137 0.282 0.282
Trichomonas vaginalis PIKK family atypical protein kinase 0.0244 0.5652 0.5652
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.2897 0.2835
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0426 0.0303
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.124 0.1128
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0408 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0046 0.0426 0.0426
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0408 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0137 0.282 0.2727
Trichomonas vaginalis PIKK family atypical protein kinase 0.0324 0.779 0.779
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0077 0.124 0.0851
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.2897 0.2835
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.124 0.1128
Mycobacterium ulcerans DNA polymerase IV 0.0046 0.0426 0.5
Brugia malayi MH2 domain containing protein 0.014 0.2897 0.2806
Schistosoma mansoni chromobox protein 0.0076 0.122 0.1026
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0169 0.3684 0.3603
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.7232 0.7232
Trichomonas vaginalis PIKK family atypical protein kinase 0.0244 0.5652 0.5652
Trichomonas vaginalis PIKK family atypical protein kinase 0.022 0.503 0.503
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.7232 0.7232
Loa Loa (eye worm) hypothetical protein 0.0043 0.0331 0.0247
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0408 1 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0077 0.124 0.1046
Toxoplasma gondii target of rapamycin (TOR), putative 0.0303 0.7232 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.388 0.3827
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0331 0.0331
Brugia malayi Heterochromatin protein 1 0.0076 0.122 0.1107
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0077 0.124 0.0851
Loa Loa (eye worm) hypothetical protein 0.0056 0.0689 0.0608
Loa Loa (eye worm) hypothetical protein 0.0051 0.0543 0.0461
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0408 1 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0325 0.7798 0.7701
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0137 0.282 0.2727
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0137 0.282 0.2661
Giardia lamblia GTOR 0.0408 1 0.5
Trichomonas vaginalis chromobox protein, putative 0.0076 0.122 0.122
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0689 0.0569
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0086 0.1474 0.039
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0417 0.0417
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0426 0.0303
Trichomonas vaginalis PIKK family atypical protein kinase 0.0408 1 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0408 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.7232 0.7232
Echinococcus multilocularis chromobox protein 1 0.0076 0.122 0.083
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0325 0.7798 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0273 0.6443 0.6443
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.7232 0.7232
Schistosoma mansoni fkbp-rapamycin associated protein 0.0077 0.124 0.1046
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0077 0.124 0.1128
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.0426 0.0303
Trichomonas vaginalis DNA polymerase eta, putative 0.0046 0.0426 0.0426
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0689 0.0569
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.7232 0.7232
Echinococcus multilocularis serine protein kinase ATM 0.0077 0.124 0.0851
Loa Loa (eye worm) hypothetical protein 0.006 0.0777 0.0696
Loa Loa (eye worm) hypothetical protein 0.0038 0.0217 0.0132
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0137 0.282 0.2501
Trichomonas vaginalis PIKK family atypical protein kinase 0.0077 0.124 0.124
Trichomonas vaginalis PIKK family atypical protein kinase 0.0077 0.124 0.124
Trichomonas vaginalis PIKK family atypical protein kinase 0.0137 0.282 0.282
Loa Loa (eye worm) phosphatidylinositol 3 0.0408 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.022 0.5021 0.5021
Brugia malayi FAT domain containing protein 0.006 0.0777 0.0658
Trichomonas vaginalis PIKK family atypical protein kinase 0.022 0.503 0.503
Trichomonas vaginalis PIKK family atypical protein kinase 0.0324 0.779 0.779
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0417 0.0873
Brugia malayi hypothetical protein 0.0177 0.388 0.3802
Trichomonas vaginalis PIKK family atypical protein kinase 0.0137 0.282 0.282
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.1474 0.1474
Echinococcus granulosus chromobox protein 1 0.0076 0.122 0.083
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0331 0.0331
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0408 1 1
Echinococcus granulosus chromobox protein 1 0.0076 0.122 0.083
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0137 0.282 0.2727
Trichomonas vaginalis PIKK family atypical protein kinase 0.0408 1 1
Brugia malayi chromobox protein homolog 3 0.0043 0.0331 0.0207

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (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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