Detailed information for compound 1467406

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.761 | Formula: C12H13ClN2O4S
  • H donors: 3 H acceptors: 4 LogP: 1.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N[C@H](C(=O)O)CSC(=O)Nc1ccccc1Cl
  • InChi: 1S/C12H13ClN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-5-3-2-4-8(9)13/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
  • InChiKey: ALBUOONQTPAGKB-JTQLQIEISA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0517 0.0666 0.9731
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0528 0.0684 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0302 0.0316 0.4622
Onchocerca volvulus 0.0108 0 0.5
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0548 0.0717 0.2127
Trichomonas vaginalis PIKK family atypical protein kinase 0.0517 0.0666 0.9731
Loa Loa (eye worm) hypothetical protein 0.0317 0.034 0.4257
Trichomonas vaginalis PIKK family atypical protein kinase 0.0508 0.0651 0.9518
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0328 0.0358 0.5237
Trichomonas vaginalis PIKK family atypical protein kinase 0.0499 0.0636 0.9303
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0158 0.0082 0.0231
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0288 0.0293 0.0869
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0528 0.0684 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0317 0.034 0.034
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0158 0.0082 0.0243
Brugia malayi FAT domain containing protein 0.0211 0.0168 0.2343
Loa Loa (eye worm) hypothetical protein 0.0288 0.0293 0.3661
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0221 0.0184 0.2689
Trichomonas vaginalis PIKK family atypical protein kinase 0.0339 0.0377 0.5505
Onchocerca volvulus 0.0108 0 0.5
Leishmania major phosphatidylinositol 3-kinase, putative 0.0158 0.0082 0.0231
Leishmania major phosphatidylinositol 3-kinase, putative 0.0499 0.0636 0.1795
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0548 0.0717 0.7945
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0302 0.0316 0.4412
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0158 0.0082 0.1196
Leishmania major hypothetical protein, conserved 0.2286 0.3545 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.0111 0.1383
Trichomonas vaginalis PIKK family atypical protein kinase 0.0117 0.0015 0.0214
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0493 0.0627 0.186
Trichomonas vaginalis PIKK family atypical protein kinase 0.0499 0.0636 0.9303
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0158 0.0082 0.1229
Echinococcus granulosus serine protein kinase ATM 0.0302 0.0316 0.0316
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0509 0.0653 0.1843
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0221 0.0184 0.2039
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0493 0.0627 0.9162
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0548 0.0717 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0528 0.0684 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0288 0.0293 0.3246
Echinococcus multilocularis serine protein kinase ATM 0.0302 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0288 0.0293 0.4281
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0397 0.047 0.6873
Trichomonas vaginalis PIKK family atypical protein kinase 0.0308 0.0326 0.4763
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0113 0.0008 0.0024
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0528 0.0684 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0169 0.01 0.139
Trichomonas vaginalis PIKK family atypical protein kinase 0.0509 0.0653 0.9554
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0158 0.0082 0.0082
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0528 0.0684 0.0684
Echinococcus multilocularis Zinc finger, PHD finger 0.0158 0.0082 0.0082
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0158 0.0082 0.1229
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.0669 0.9786
Trichomonas vaginalis PIKK family atypical protein kinase 0.051 0.0655 0.9572
Mycobacterium leprae conserved hypothetical protein 0.0108 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.0669 0.9786
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0519 0.0669 0.9786
Trichomonas vaginalis PIKK family atypical protein kinase 0.0317 0.034 0.4977
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.0669 0.9786
Trypanosoma cruzi target of rapamycin kinase 3 0.0519 0.0669 0.1987
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0528 0.0684 0.9545
Trichomonas vaginalis PIKK family atypical protein kinase 0.0306 0.0322 0.4709
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0528 0.0684 0.203
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0548 0.0717 0.0717
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0548 0.0717 0.2127
Schistosoma mansoni hypothetical protein 0.0211 0.0168 0.1862
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0158 0.0082 0.0907
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0221 0.0184 0.2566
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0493 0.0627 0.9162
Entamoeba histolytica protein kinase rad3, putative 0.0288 0.0293 0.4281
Trichomonas vaginalis PIKK family atypical protein kinase 0.0306 0.0322 0.4709
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0493 0.0627 0.9162
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0548 0.0717 0.0717
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0288 0.0293 0.0293
Loa Loa (eye worm) phosphatidylinositol 3 0.0528 0.0684 0.8552
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0158 0.0082 0.1196
Entamoeba histolytica hypothetical protein 0.0302 0.0316 0.4622
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0158 0.0082 0.0082
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.0669 0.9786
Trichomonas vaginalis PIKK family atypical protein kinase 0.0302 0.0316 0.4622
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0298 0.031 0.4531
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0221 0.0184 0.2689
Trichomonas vaginalis PIKK family atypical protein kinase 0.0517 0.0666 0.9731
Trichomonas vaginalis PIKK family atypical protein kinase 0.0517 0.0666 0.9731
Trichomonas vaginalis PIKK family atypical protein kinase 0.018 0.0117 0.1713
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0221 0.0184 0.2689
Giardia lamblia GTOR 0.0528 0.0684 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0528 0.0684 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0158 0.0082 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0288 0.0293 0.0293
Trichomonas vaginalis PIKK family atypical protein kinase 0.0517 0.0666 0.9731
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0317 0.034 0.034
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0528 0.0684 0.1929
Loa Loa (eye worm) hypothetical protein 0.0211 0.0168 0.2099
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0317 0.034 0.4751
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0288 0.0293 0.4086
Loa Loa (eye worm) hypothetical protein 0.0319 0.0344 0.4295
Loa Loa (eye worm) phosphatidylinositol 3 0.0509 0.0653 0.817
Toxoplasma gondii FATC domain-containing protein 0.0302 0.0316 0.475
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0158 0.0082 0.0082
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0221 0.0184 0.0546
Trichomonas vaginalis PIKK family atypical protein kinase 0.0508 0.0651 0.9518
Trichomonas vaginalis conserved hypothetical protein 0.0319 0.0344 0.5023
Trichomonas vaginalis PIKK family atypical protein kinase 0.0508 0.0651 0.9518
Leishmania major phosphatidylinositol kinase related protein, putative 0.0122 0.0023 0.0066
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0528 0.0684 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0385 0.0451 0.6594
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0662 0.0902 0.0902
Trichomonas vaginalis PIKK family atypical protein kinase 0.0499 0.0636 0.9303
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0528 0.0684 0.7584
Loa Loa (eye worm) hypothetical protein 0.0194 0.014 0.1757
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0211 0.0168 0.0168
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0334 0.0368 0.538
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0519 0.0669 0.1888
Trichomonas vaginalis PIKK family atypical protein kinase 0.0499 0.0636 0.9303
Trichomonas vaginalis PIKK family atypical protein kinase 0.0508 0.0651 0.9517
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0509 0.0653 0.9554
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0493 0.0627 0.9162
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.6253 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0211 0.0168 0.2455
Loa Loa (eye worm) phosphatidylinositol 3 0.0113 0.0008 0.0103
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0221 0.0184 0.2689
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0171 0.0102 0.1493
Trypanosoma cruzi hypothetical protein, conserved 0.2178 0.3369 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0599 0.08 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.043 0.0525 0.7669
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0211 0.0168 0.0168
Trichomonas vaginalis PIKK family atypical protein kinase 0.0508 0.0651 0.9517
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0221 0.0184 0.2689
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0499 0.0636 0.9303
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0302 0.0316 0.0938
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0158 0.0082 0.0907
Trichomonas vaginalis PIKK family atypical protein kinase 0.0298 0.031 0.4531
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0493 0.0627 0.8746
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.0669 0.9786
Trichomonas vaginalis PIKK family atypical protein kinase 0.0517 0.0666 0.9731
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0493 0.0627 0.186
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0158 0.0082 0.0243
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0528 0.0684 0.1929
Trichomonas vaginalis conserved hypothetical protein 0.018 0.0117 0.1713
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0158 0.0082 0.1141
Trichomonas vaginalis PIKK family atypical protein kinase 0.0517 0.0666 0.9731
Trichomonas vaginalis PIKK family atypical protein kinase 0.0306 0.0322 0.4709
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0319 0.0344 0.5161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0508 0.0651 0.9518
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0158 0.0082 0.1196
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0194 0.014 0.0417
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0662 0.0902 0.0902
Mycobacterium tuberculosis Conserved hypothetical protein 0.0108 0 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0517 0.0666 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0528 0.0684 0.203
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0302 0.0316 0.3505
Entamoeba histolytica hypothetical protein 0.043 0.0525 0.7669
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0122 0.0023 0.0069
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0397 0.047 0.6873
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0221 0.0184 0.2689
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0254 0.0238 0.3485
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0126 0.0029 0.0428
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0528 0.0684 0.0684
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0158 0.0082 0.1196
Trichomonas vaginalis PIKK family atypical protein kinase 0.051 0.0655 0.9572
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0158 0.0082 1
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0158 0.0082 0.1023
Trichomonas vaginalis PIKK family atypical protein kinase 0.0528 0.0684 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0508 0.0651 0.9517
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0158 0.0082 0.1196
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0158 0.0082 0.1196
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0662 0.0902 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 200 uM Cytotoxicity against human UACC62 cells after 6 days by MTT assay ChEMBL. 21131205
IC50 (functional) > 200 uM Cytotoxicity against human OVCAR3 cells after 6 days by MTT assay ChEMBL. 21131205

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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