Detailed information for compound 212945

Basic information

Technical information
  • TDR Targets ID: 212945
  • Name: 3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrim idin-1-yl]propanoic acid
  • MW: 324.161 | Formula: C11H15Cl2N3O4
  • H donors: 2 H acceptors: 4 LogP: 0.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCN(c1cn(CCC(=O)O)c(=O)[nH]c1=O)CCCl
  • InChi: 1S/C11H15Cl2N3O4/c12-2-5-15(6-3-13)8-7-16(4-1-9(17)18)11(20)14-10(8)19/h7H,1-6H2,(H,17,18)(H,14,19,20)
  • InChiKey: YJZHHUYNDYCOCG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[5-[bis(2-chloroethyl)amino]-2,4-dioxo-pyrimidin-1-yl]propanoic acid
  • 3-[5-[bis(2-chloroethyl)amino]-2,4-dioxo-1-pyrimidinyl]propanoic acid
  • 3-[5-[bis(2-chloroethyl)amino]-2,4-diketo-pyrimidin-1-yl]propionic acid
  • 148-08-3
  • NSC75719

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 lamin 0.0082 0.0383 0.0496
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.0107 0.0772
Brugia malayi Heterochromatin protein 1 0.0072 0.0306 0.0397
Brugia malayi prostaglandin transporter 0.0057 0.0204 0.0264
Loa Loa (eye worm) hypothetical protein 0.0081 0.0372 0.0482
Trichomonas vaginalis chromobox protein, putative 0.0072 0.0306 0.0332
Loa Loa (eye worm) hypothetical protein 0.0057 0.0204 0.0264
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0224 0.1392 0.1803
Loa Loa (eye worm) hypothetical protein 0.0224 0.1392 0.1803
Echinococcus granulosus transcription factor btf3 0.0036 0.0051 0.0144
Schistosoma mansoni glutaminase 0.1111 0.7719 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0224 0.1392 0.1513
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0039 0.0074 0.0533
Trichomonas vaginalis penicillin-binding protein, putative 0.0224 0.1392 0.1748
Brugia malayi hypothetical protein 0.0057 0.0204 0.0264
Echinococcus granulosus lamin dm0 0.0082 0.0383 0.1071
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0103 0.0068
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0081 0.0451
Mycobacterium tuberculosis Probable hydrolase 0.0224 0.1392 0.1159
Trypanosoma cruzi hypothetical protein, conserved 0.0224 0.1392 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0044 0.011 0.0142
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.0107 0.0073
Schistosoma mansoni tar DNA-binding protein 0.0135 0.0755 0.0979
Loa Loa (eye worm) RNA binding protein 0.0135 0.0755 0.0979
Brugia malayi hypothetical protein 0.0057 0.0204 0.0264
Brugia malayi beta-NAC-like protein 0.0036 0.0051 0.0067
Trichomonas vaginalis D-aminoacylase, putative 0.0224 0.1392 0.1748
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0224 0.1392 0.1159
Brugia malayi acetyltransferase, GNAT family protein 0.0149 0.0858 0.1112
Echinococcus granulosus beta LACTamase domain containing family member 0.0224 0.1392 0.3898
Brugia malayi RNA, U transporter 1 0.0082 0.0379 0.049
Schistosoma mansoni intermediate filament proteins 0.0082 0.0383 0.0496
Mycobacterium tuberculosis Conserved protein 0.0224 0.1392 0.1159
Loa Loa (eye worm) hypothetical protein 0.0039 0.0074 0.0096
Mycobacterium ulcerans esterase/lipase LipP 0.0224 0.1392 0.1513
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0137 0.0773 0.0682
Schistosoma mansoni agrin 0.0039 0.0074 0.0096
Brugia malayi TAR-binding protein 0.0135 0.0755 0.0979
Mycobacterium tuberculosis Conserved protein 0.0224 0.1392 0.1159
Schistosoma mansoni survival motor neuron protein 0.0053 0.0172 0.0223
Loa Loa (eye worm) hypothetical protein 0.0224 0.1392 0.1803
Brugia malayi secreted modular calcium-binding protein 1 0.0039 0.0074 0.0096
Schistosoma mansoni lamin 0.0082 0.0383 0.0496
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0081 0.5
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0057 0.0204 0.0572
Toxoplasma gondii protease inhibitor PI2 0.0039 0.0074 0.0533
Schistosoma mansoni hypothetical protein 0.0053 0.0172 0.0223
Echinococcus multilocularis geminin 0.053 0.3571 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0081 0.0039
Trichomonas vaginalis D-aminoacylase, putative 0.0224 0.1392 0.1748
Trypanosoma brucei beta lactamase 0.0066 0.0264 0.1898
Mycobacterium tuberculosis Probable lipase LipD 0.0224 0.1392 0.1159
Mycobacterium ulcerans lipase LipD 0.0224 0.1392 0.1513
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0039 0.0074 0.0096
Echinococcus multilocularis follistatin 0.0039 0.0074 0.0208
Echinococcus granulosus chromobox protein 1 0.0072 0.0306 0.0858
Trypanosoma brucei transcription factor BTF3, putative 0.0036 0.0051 0.0369
Mycobacterium leprae Probable lipase LipE 0.0224 0.1392 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0224 0.1392 0.1803
Mycobacterium ulcerans glutaminase 0.1111 0.7719 1
Brugia malayi SPARC precursor 0.0039 0.0074 0.0096
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0039 0.0074 0.0096
Onchocerca volvulus 0.0057 0.0204 0.1345
Plasmodium vivax basic transcription factor 3b, putative 0.0036 0.0051 0.0369
Echinococcus multilocularis musashi 0.0082 0.0383 0.1071
Loa Loa (eye worm) intermediate filament protein 0.0082 0.0383 0.0496
Schistosoma mansoni hypothetical protein 0.0307 0.1986 0.2573
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0039 0.0074 0.0096
Loa Loa (eye worm) hypothetical protein 0.0224 0.1392 0.1803
Schistosoma mansoni tar DNA-binding protein 0.0135 0.0755 0.0979
Loa Loa (eye worm) beta-lactamase 0.0224 0.1392 0.1803
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.0107 0.0301
Onchocerca volvulus 0.0053 0.0172 0.1113
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0057 0.0204 0.0264
Brugia malayi sodium-independent organic anion transporter family protein 0.0057 0.0204 0.0264
Brugia malayi beta-lactamase family protein 0.0224 0.1392 0.1803
Echinococcus multilocularis chromobox protein 1 0.0072 0.0306 0.0858
Schistosoma mansoni hypothetical protein 0.0053 0.0174 0.0226
Brugia malayi chromobox protein homolog 3 0.004 0.0081 0.0106
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0224 0.1392 0.1803
Onchocerca volvulus 0.0057 0.0204 0.1345
Trypanosoma cruzi hypothetical protein, conserved 0.0224 0.1392 1
Schistosoma mansoni tar DNA-binding protein 0.0135 0.0755 0.0979
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0224 0.1392 0.1159
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0081 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.0107 0.0772
Loa Loa (eye worm) hypothetical protein 0.0032 0.002 0.0025
Echinococcus multilocularis agrin 0.0039 0.0074 0.0208
Loa Loa (eye worm) hypothetical protein 0.0057 0.0204 0.0264
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0082 0.0383 0.0496
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0039 0.0074 0.0096
Onchocerca volvulus 0.0057 0.0204 0.1345
Echinococcus granulosus histone acetyltransferase KAT2B 0.0145 0.0828 0.232
Toxoplasma gondii NAC domain-containing protein 0.0036 0.0051 0.0369
Mycobacterium tuberculosis Conserved protein 0.0224 0.1392 0.1159
Onchocerca volvulus Putative organic anion transporter 0.0057 0.0204 0.1345
Onchocerca volvulus 0.0224 0.1392 1
Loa Loa (eye worm) acetyltransferase 0.0149 0.0858 0.1112
Trichomonas vaginalis penicillin-binding protein, putative 0.0224 0.1392 0.1748
Onchocerca volvulus 0.0224 0.1392 1
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0137 0.0773 0.0522
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.004 0.0078 0.022
Echinococcus multilocularis transcription factor btf3 0.0036 0.0051 0.0144
Echinococcus granulosus cytoplasmic intermediate filament protein 0.004 0.0078 0.022
Schistosoma mansoni hypothetical protein 0.053 0.3571 0.4626
Mycobacterium ulcerans multidrugs-transport integral membrane protein Mmr-like 0.0797 0.5477 0.6993
Loa Loa (eye worm) hypothetical protein 0.0057 0.0204 0.0264
Loa Loa (eye worm) agrin synaptic family protein 0.0039 0.0074 0.0096
Schistosoma mansoni organic anion transporter 0.0057 0.0204 0.0264
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0224 0.1392 0.1803
Brugia malayi RNA binding protein 0.0135 0.0755 0.0979
Mycobacterium tuberculosis Probable esterase LipL 0.0224 0.1392 0.1159
Schistosoma mansoni tar DNA-binding protein 0.0135 0.0755 0.0979
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0039 0.0074 0.0533
Echinococcus granulosus snurportin 1 0.0307 0.1986 0.5563
Trichomonas vaginalis glutaminase, putative 0.1111 0.7719 1
Plasmodium falciparum basic transcription factor 3b, putative 0.0036 0.0051 0.6319
Brugia malayi sodium-independent organic anion transporter family protein 0.0057 0.0204 0.0264
Loa Loa (eye worm) glutaminase 0.1111 0.7719 1
Schistosoma mansoni hypothetical protein 0.053 0.3571 0.4626
Brugia malayi cytoplasmic intermediate filament protein 0.0044 0.011 0.0142
Toxoplasma gondii ABC1 family protein 0.0224 0.1392 1
Echinococcus granulosus geminin 0.053 0.3571 1
Mycobacterium tuberculosis Probable lipase LipE 0.0224 0.1392 0.1159
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0135 0.0755 0.0979
Brugia malayi RNA recognition motif domain containing protein 0.0135 0.0755 0.0979
Onchocerca volvulus 0.0039 0.0074 0.0399
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0057 0.0204 0.0572
Echinococcus granulosus follistatin 0.0039 0.0074 0.0208
Trichomonas vaginalis D-aminoacylase, putative 0.0224 0.1392 0.1748
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0039 0.0074 0.0096
Onchocerca volvulus 0.0082 0.0383 0.2645
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0103 0.0068
Loa Loa (eye worm) hypothetical protein 0.0224 0.1392 0.1803
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0149 0.0858 0.1112
Trypanosoma brucei hypothetical protein, conserved 0.0224 0.1392 1
Leishmania major hypothetical protein, conserved 0.0224 0.1392 1
Schistosoma mansoni chromobox protein 0.0072 0.0306 0.0397
Loa Loa (eye worm) hypothetical protein 0.0039 0.0074 0.0096
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.0107 0.0772
Loa Loa (eye worm) hypothetical protein 0.026 0.1646 0.2132
Loa Loa (eye worm) glutaminase 2 0.1111 0.7719 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0172 0.0223
Loa Loa (eye worm) hypothetical protein 0.0038 0.0068 0.0088
Mycobacterium ulcerans beta-lactamase 0.0224 0.1392 0.1513
Echinococcus multilocularis expressed protein 0.0039 0.0074 0.0208
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0081 1
Echinococcus granulosus lamin 0.0082 0.0383 0.1071
Echinococcus granulosus chromobox protein 1 0.0072 0.0306 0.0858
Loa Loa (eye worm) hypothetical protein 0.0039 0.0074 0.0096
Loa Loa (eye worm) hypothetical protein 0.0038 0.0068 0.0088
Onchocerca volvulus 0.0057 0.0204 0.1345
Schistosoma mansoni transcription factor btf3 0.0036 0.0051 0.0067
Plasmodium vivax hypothetical protein, conserved 0.0224 0.1392 1
Trichomonas vaginalis chromobox protein, putative 0.0072 0.0306 0.0332
Brugia malayi beta-lactamase family protein 0.0224 0.1392 0.1803
Onchocerca volvulus 0.0057 0.0204 0.1345
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0039 0.0074 0.0533
Brugia malayi hypothetical protein 0.026 0.1646 0.2132
Brugia malayi glutaminase DH11.1 0.1111 0.7719 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0204 0.0264
Brugia malayi intermediate filament protein 0.0082 0.0383 0.0496
Echinococcus multilocularis lamin dm0 0.0082 0.0383 0.1071
Echinococcus multilocularis survival motor neuron protein 1 0.026 0.1646 0.4609
Loa Loa (eye worm) hypothetical protein 0.0224 0.1392 0.1803
Onchocerca volvulus Putative organic anion transporter 0.0057 0.0204 0.1345
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0039 0.0074 0.0533
Loa Loa (eye worm) hypothetical protein 0.0082 0.0383 0.0496
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0307 0.1986 0.2573
Brugia malayi Intermediate filament tail domain containing protein 0.0082 0.0383 0.0496
Onchocerca volvulus 0.0224 0.1392 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0204 0.0264
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.0107 0.0073
Onchocerca volvulus 0.0082 0.0383 0.2645
Toxoplasma gondii transporter, major facilitator family protein 0.0057 0.0204 0.1466
Loa Loa (eye worm) hypothetical protein 0.0057 0.0204 0.0264
Mycobacterium ulcerans multidrug-transport integral membrane protein Mmr 0.0201 0.1226 0.129
Echinococcus granulosus agrin 0.0039 0.0074 0.0208
Echinococcus multilocularis snurportin 1 0.0307 0.1986 0.5563
Mycobacterium leprae conserved hypothetical protein 0.0224 0.1392 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0078 0.0102
Echinococcus multilocularis beta LACTamase domain containing family member 0.0224 0.1392 0.3898
Schistosoma mansoni chromobox protein 0.0072 0.0306 0.0397
Loa Loa (eye worm) hypothetical protein 0.0057 0.0204 0.0264
Schistosoma mansoni tar DNA-binding protein 0.0135 0.0755 0.0979
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0057 0.0204 0.0572
Echinococcus multilocularis lamin 0.0082 0.0383 0.1071
Loa Loa (eye worm) ICD-1 protein 0.0036 0.0051 0.0067
Trypanosoma cruzi MFS transporter, putative 0.0057 0.0204 0.1139
Echinococcus multilocularis chromobox protein 1 0.0072 0.0306 0.0858
Echinococcus multilocularis tar DNA binding protein 0.0135 0.0755 0.2115
Echinococcus granulosus tar DNA binding protein 0.0135 0.0755 0.2115
Echinococcus granulosus Solute carrier organic anion transporter family 0.0057 0.0204 0.0572
Loa Loa (eye worm) hypothetical protein 0.0224 0.1392 0.1803
Echinococcus granulosus intermediate filament protein 0.0082 0.0383 0.1071
Schistosoma mansoni follistatin 0.0039 0.0074 0.0096
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0081 0.0039
Onchocerca volvulus Putative organic anion transporter 0.0057 0.0204 0.1345
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0224 0.1392 0.1159
Loa Loa (eye worm) TAR-binding protein 0.0135 0.0755 0.0979
Loa Loa (eye worm) hypothetical protein 0.0039 0.0074 0.0096
Loa Loa (eye worm) hypothetical protein 0.004 0.0081 0.0106
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0149 0.0858 0.2403
Mycobacterium ulcerans hypothetical protein 0.0224 0.1392 0.1513
Trichomonas vaginalis esterase, putative 0.0224 0.1392 0.1748
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0103 0.061
Loa Loa (eye worm) heterochromatin protein 1 0.0072 0.0306 0.0397
Echinococcus granulosus survival motor neuron protein 1 0.026 0.1646 0.4609
Schistosoma mansoni organic anion transporter 0.0057 0.0204 0.0264
Brugia malayi beta-lactamase 0.0224 0.1392 0.1803
Brugia malayi sodium-independent organic anion transporter family protein 0.0057 0.0204 0.0264

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM In vitro antitumor activity against human chronic myeloid leukaemia K562 cell line ChEMBL. 12166936
IC50 (functional) > 100 uM In vitro antitumor activity against human chronic myeloid leukaemia K562 cell line ChEMBL. 12166936

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

1 literature reference was collected for this gene.

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