Detailed information for compound 1140505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 251.667 | Formula: C8H14ClN3O4
  • H donors: 4 H acceptors: 4 LogP: -4.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N
  • InChi: 1S/C8H14ClN3O4/c9-3-5(8(15)16)12-7(14)4(10)1-2-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,14)(H,15,16)/t4-,5-/m0/s1
  • InChiKey: GYDJUPLWKAVXAA-WHFBIAKZSA-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
Schistosoma mansoni hypothetical protein 0.0027 0.0394 0.0613
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0454 0.0654
Echinococcus granulosus dna polymerase eta 0.002 0.0187 0.0169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0549 0.0796
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0477 0.0748
Loa Loa (eye worm) fli-1 protein 0.0222 0.6146 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0015 0.0019 0.0211
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0699 0.0784
Onchocerca volvulus 0.0038 0.0699 0.0358
Mycobacterium ulcerans hypothetical protein 0.0038 0.0699 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0549 0.0796
Onchocerca volvulus 0.0038 0.0699 0.0358
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0044 0.0881 0.0864
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0086 0.2132 0.3174
Mycobacterium ulcerans lipase LipD 0.0038 0.0699 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0089 0.2218 0.2204
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0881 0.1296
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0283 0.0397
Onchocerca volvulus 0.0038 0.0699 0.0358
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0691 0.1011
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0044 0.0881 0.0864
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0086 0.2132 0.2117
Trichomonas vaginalis hypothetical protein 0.0027 0.0394 0.0565
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0044 0.0881 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0086 0.2132 0.2117
Loa Loa (eye worm) beta-lactamase 0.0038 0.0699 0.111
Echinococcus multilocularis tumor protein p63 0.0353 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0574 0.0834
Echinococcus multilocularis GA binding protein alpha chain 0.0073 0.1745 0.173
Echinococcus multilocularis dna polymerase kappa 0.002 0.0187 0.0169
Mycobacterium leprae Probable lipase LipE 0.0038 0.0699 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0034 0.0574 0.0906
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0699 0.0784
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0187 0.0276
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0187 0.2128
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0699 0.1022
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0044 0.0881 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0477 0.0748
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0187 0.0276
Loa Loa (eye worm) hypothetical protein 0.0038 0.0699 0.111
Loa Loa (eye worm) hypothetical protein 0.0038 0.0699 0.111
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0549 0.0796
Giardia lamblia High cysteine membrane protein Group 2 0.0053 0.1141 1
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0699 0.0784
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0034 0.0574 0.0906
Leishmania major DNA polymerase kappa, putative 0.002 0.0187 0.1958
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0574 0.0834
Giardia lamblia Furin precursor putative serine protease 0.0027 0.0394 0.217
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0241 0.6711 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.5814 0.9458
Onchocerca volvulus 0.024 0.6675 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0187 0.1958
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0284 0.0399
Mycobacterium tuberculosis Conserved protein 0.0038 0.0699 0.0784
Brugia malayi celfurPC protein 0.0115 0.2965 0.4809
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0284 0.0399
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0574 0.0834
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0477 0.0459
Brugia malayi Pre-SET motif family protein 0.0211 0.5814 0.9458
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0699 0.7934
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0187 0.2128
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0699 0.0784
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0699 0.111
Schistosoma mansoni ets-related 0.0222 0.6146 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0881 0.1296
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.1108 0.1778
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0699 0.7889
Brugia malayi beta-lactamase family protein 0.0038 0.0699 0.111
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0086 0.2132 0.3174
Loa Loa (eye worm) hypothetical protein 0.0052 0.1108 0.1778
Trichomonas vaginalis set domain proteins, putative 0.024 0.6675 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0881 0.1296
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0699 0.0682
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0359 0.0511
Toxoplasma gondii ABC1 family protein 0.0038 0.0699 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.1431 0.2306
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0284 0.0399
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0477 0.0459
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0699 0.1022
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0044 0.0881 1
Echinococcus granulosus neuroendocrine convertase 2 0.0089 0.2218 0.2204
Brugia malayi beta-lactamase 0.0038 0.0699 0.111
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0027 0.0394 0.0565
Brugia malayi proprotein convertase 2 0.0089 0.2218 0.359
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0283 0.0397
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0187 0.2128
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0477 0.0459
Loa Loa (eye worm) hypothetical protein 0.0142 0.3776 0.6132
Brugia malayi Ets-domain containing protein 0.0073 0.1745 0.2818
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0699 0.111
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0187 0.2128
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0187 0.1958
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0359 0.0511
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0359 0.0511
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0044 0.0881 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0187 0.1958
Echinococcus granulosus GA binding protein alpha chain 0.0073 0.1745 0.173
Toxoplasma gondii target of rapamycin (TOR), putative 0.0033 0.0549 0.3218
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0187 0.2128
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0574 0.0834
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0187 0.2128
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0187 0.1958
Echinococcus granulosus Furin 1 0.0034 0.0574 0.0556
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0699 0.111
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0284 0.0399
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0699 0.0784
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0044 0.0881 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0187 0.2128
Echinococcus multilocularis dna polymerase eta 0.002 0.0187 0.0169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0549 0.0796
Echinococcus granulosus furin 0.0142 0.3776 0.3764
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0616 0.0897
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0477 0.0748
Loa Loa (eye worm) endoprotease bli-4 0.0142 0.3776 0.6132
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Echinococcus multilocularis Furin 1 0.0034 0.0574 0.0556
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0574 0.0834
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0187 0.0254
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0187 0.2128
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.0881 0.1408
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0015 0.0019 0.0211
Brugia malayi beta-lactamase family protein 0.0038 0.0699 0.111
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0283 0.0397
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0073 0.1745 0.2818
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0699 0.1022
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0027 0.0394 0.0565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0616 0.0897
Giardia lamblia GTOR 0.0044 0.0881 0.7271
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0549 0.0796
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0187 0.0169
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Trypanosoma cruzi target of rapamycin kinase 3 0.0035 0.0617 0.6934
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0187 0.0276
Leishmania major DNA polymerase eta, putative 0.002 0.0187 0.1958
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0187 0.0276
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0187 0.2128
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0187 0.2128
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0699 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0699 0.111
Brugia malayi Ets-domain containing protein 0.0073 0.1745 0.2818
Brugia malayi endoprotease bli-4 precursor 0.0142 0.3776 0.6132
Mycobacterium tuberculosis Conserved protein 0.0038 0.0699 0.0784
Mycobacterium tuberculosis Conserved protein 0.0038 0.0699 0.0784
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0549 0.0796
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0617 0.6999
Schistosoma mansoni furin-1 (S08 family) 0.0062 0.1407 0.2266
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0187 0.1958
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0699 0.0784
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0187 0.2128
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0699 1
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0187 0.2128
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0142 0.3776 0.6132
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0699 0.7889
Leishmania major hypothetical protein, conserved 0.0038 0.0699 0.7889
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0187 0.0169
Loa Loa (eye worm) hypothetical protein 0.0038 0.0699 0.111
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Mycobacterium ulcerans beta-lactamase 0.0038 0.0699 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0035 0.0617 0.6934
Trypanosoma brucei unspecified product 0.002 0.0187 0.2128
Loa Loa (eye worm) hypothetical protein 0.002 0.0187 0.0276
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0197 0.2237
Schistosoma mansoni gabp alpha 0.0073 0.1745 0.2818
Brugia malayi Pre-SET motif family protein 0.003 0.0477 0.0748
Echinococcus multilocularis 0.0115 0.2965 0.2952
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0044 0.0881 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0574 0.0834
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0187 0.2128
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0351 0.05
Onchocerca volvulus 0.0052 0.1108 0.1018
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0699 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0616 0.0897
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0187 0.2128
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0444 0.0426
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0699 0.1022
Trichomonas vaginalis esterase, putative 0.0038 0.0699 0.1022
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0549 0.0796
Loa Loa (eye worm) hypothetical protein 0.003 0.0477 0.0748
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0426 0.0612
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0187 0.0276
Loa Loa (eye worm) hypothetical protein 0.0038 0.0699 0.111
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0044 0.0881 0.1408
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0699 0.111
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0616 0.0897
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0699 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0351 0.05
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.0565
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0044 0.0881 1
Echinococcus granulosus dna polymerase kappa 0.002 0.0187 0.0169
Schistosoma mansoni DNA polymerase eta 0.002 0.0187 0.0276
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0699 0.0682
Brugia malayi neuroendocrine convertase 1 precursor 0.0089 0.2218 0.359
Brugia malayi Fli-1 protein 0.0222 0.6146 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0018 0.0122 0.1389
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0699 0.0784
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0044 0.0881 1
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0187 0.0254
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.0881 0.1408
Loa Loa (eye worm) hypothetical protein 0.0038 0.0699 0.111
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0187 0.1958
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0699 0.1022
Loa Loa (eye worm) hypothetical protein 0.0056 0.1228 0.1974
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0027 0.0394 0.0565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0616 0.0897
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0477 0.0748

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1.56 ug ml-1 Compound was tested for antibacterial activity against Escherichia coli ChEMBL. 3093682

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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