Detailed information for compound 260824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.444 | Formula: C20H24N6O
  • H donors: 2 H acceptors: 3 LogP: 1.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCCNc1ccc2c3c1c(=O)c1ccncc1c3nn2CCN(C)C
  • InChi: 1S/C20H24N6O/c1-21-8-9-23-15-4-5-16-18-17(15)20(27)13-6-7-22-12-14(13)19(18)24-26(16)11-10-25(2)3/h4-7,12,21,23H,8-11H2,1-3H3
  • InChiKey: IOAWOSQJVHESMA-UHFFFAOYSA-N  


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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 serine/threonine protein kinase 0.0126 0.1249 0.306
Loa Loa (eye worm) hypothetical protein 0.0043 0.0278 0.0278
Echinococcus multilocularis mitogen activated protein kinase 11 0.0872 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0057 0.0434 0.0434
Echinococcus granulosus tyrosine protein kinase Fyn 0.0153 0.1568 0.1568
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0517 0.0517
Echinococcus granulosus tyrosine protein kinase Lyn 0.0159 0.1634 0.1634
Echinococcus multilocularis tyrosine protein kinase Abl 0.0035 0.0175 0.0175
Echinococcus granulosus NCK adaptor protein 0.003 0.0125 0.0125
Brugia malayi Serine protease Z688.6 precursor 0.002 0.0001 0.0001
Leishmania major protein kinase A catalytic subunit isoform 1 0.0126 0.1249 0.0852
Echinococcus granulosus tyrosine protein kinase Src42A 0.0153 0.1568 0.1568
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.012 0.1183 0.1183
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0058 0.0455 0.3634
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.0126 0.1249 0.0852
Brugia malayi hypothetical protein 0.0122 0.1196 0.1196
Echinococcus granulosus tar DNA binding protein 0.0064 0.0517 0.0517
Onchocerca volvulus 0.0021 0.0011 0.0041
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0057 0.0434 0.0434
Echinococcus granulosus c src tyrosine kinase 0.0035 0.0175 0.0175
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0169 0.1746 0.1746
Brugia malayi Dihydrofolate reductase 0.0104 0.0993 0.0993
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.036 0.3991 0.399
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0126 0.1249 0.1249
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.036 0.3991 1
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.0126 0.1249 0.1249
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0153 0.1568 0.1568
Echinococcus multilocularis NCK adaptor protein 0.003 0.0125 0.0125
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0126 0.1249 0.1249
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0058 0.0455 0.0455
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0162 0.0162
Echinococcus granulosus thymidylate synthase 0.0256 0.2768 0.2768
Entamoeba histolytica protein kinase, putative 0.0123 0.1213 0.9712
Loa Loa (eye worm) TK protein kinase 0.0138 0.1393 0.1393
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0256 0.2768 0.6782
Loa Loa (eye worm) RNA binding protein 0.0064 0.0517 0.0517
Schistosoma mansoni tyrosine kinase 0.0035 0.0175 0.043
Giardia lamblia Kinase, AGC PKA 0.0126 0.1249 1
Echinococcus multilocularis thymidylate synthase 0.0256 0.2768 0.2768
Loa Loa (eye worm) SRC-1 0.0153 0.1568 0.1568
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0872 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0126 0.1249 0.306
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0517 0.1267
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0153 0.1568 0.1568
Brugia malayi Variant SH3 domain containing protein 0.003 0.0125 0.0125
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0126 0.1249 0.2246
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0169 0.1746 0.1746
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0517 0.0517
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0256 0.2768 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0033 0.016 0.016
Schistosoma mansoni cathepsin D (A01 family) 0.0172 0.179 0.4384
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0126 0.1249 0.1248
Brugia malayi Metabotropic glutamate receptor precursor. 0.004 0.0235 0.0235
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.0126 0.1249 0.1248
Toxoplasma gondii AGC kinase 0.0126 0.1249 0.3127
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0872 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0045 0.0299 0.0733
Brugia malayi Variant SH3 domain containing protein 0.003 0.0125 0.0125
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0343 0.0343
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0872 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.003 0.0125 0.0306
Brugia malayi Sex muscle abnormal protein 5 0.003 0.0125 0.0125
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0153 0.1568 0.1568
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0153 0.1568 0.1568
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0134 0.1342 0.1342
Brugia malayi Tyrosine-protein kinase abl-1 0.0035 0.0175 0.0175
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.002 0.0001 0.0001
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0872 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0049 0.0343 0.0343
Entamoeba histolytica protein kinase, putative 0.0021 0.0016 0.0126
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0169 0.1746 0.4279
Echinococcus multilocularis c src tyrosine kinase 0.0035 0.0175 0.0175
Brugia malayi TAR-binding protein 0.0064 0.0517 0.0517
Entamoeba histolytica PH domain containing protein kinase, putative 0.0126 0.1249 1
Brugia malayi SRC-1 0.0153 0.1568 0.1568
Echinococcus granulosus tyrosine protein kinase Blk 0.0138 0.1393 0.1393
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0057 0.0434 0.1085
Loa Loa (eye worm) sex muscle abnormal protein 5 0.003 0.0125 0.0125
Brugia malayi thymidylate synthase 0.0256 0.2768 0.2768
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.0126 0.1249 0.2246
Echinococcus granulosus tyrosine kinase 0.0138 0.1393 0.1393
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.0126 0.1249 0.1248
Echinococcus multilocularis growth factor receptor bound protein 2 0.003 0.0125 0.0125
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0153 0.1568 0.1568
Toxoplasma gondii aspartyl protease ASP1 0.0058 0.0455 0.1136
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0153 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0126 0.1249 0.1249
Brugia malayi RNA binding protein 0.0064 0.0517 0.0517
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0153 0.1568 0.1568
Echinococcus multilocularis tyrosine protein kinase Blk 0.0138 0.1393 0.1393
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0126 0.1249 0.1249
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0343 0.0343
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0517 0.0517
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0256 0.2768 1
Echinococcus granulosus tyrosine protein kinase HCK 0.0123 0.1213 0.1213
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.0126 0.1249 0.3127
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0368 0.4082 0.4082
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0057 0.0434 0.1064
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0153 0.1568 0.1568
Schistosoma mansoni dihydrofolate reductase 0.0104 0.0993 0.2432
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0058 0.0455 0.1114
Brugia malayi Serine protease Z688.6 precursor 0.002 0.0001 0.0001
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0517 0.1267
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0058 0.0455 0.0455
Echinococcus granulosus tyrosine protein kinase Fyn 0.0153 0.1568 0.1568
Brugia malayi dihydrofolate reductase family protein 0.0104 0.0993 0.0993
Echinococcus multilocularis mitogen activated protein kinase 11 0.0872 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0001 0.0001
Schistosoma mansoni serine/threonine protein kinase 0.0126 0.1249 0.306
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0126 0.1249 0.1248
Echinococcus granulosus dihydrofolate reductase 0.0104 0.0993 0.0993
Echinococcus multilocularis mitogen activated protein kinase 14 0.0872 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0033 0.016 0.0391
Brugia malayi Serine carboxypeptidase S28 family protein 0.002 0.0001 0.0001
Onchocerca volvulus 0.002 0.0001 0.0005
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0517 0.1267
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0057 0.0434 0.0433
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0153 0.1568 0.1568
Mycobacterium tuberculosis Hypothetical protein 0.0122 0.1196 0.1148
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.036 0.3991 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0169 0.1746 0.6308
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.0126 0.1249 0.0852
Echinococcus multilocularis mitogen activated protein kinase 14 0.0872 1 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0368 0.4082 0.4082
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0517 0.1267
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0021 0.0016 0.0126
Loa Loa (eye worm) AGC/PKA protein kinase 0.0126 0.1249 0.1249
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0035 0.0175 0.0175
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0138 0.1393 0.1393
Echinococcus granulosus growth factor receptor bound protein 2 0.003 0.0125 0.0125
Echinococcus granulosus tyrosine protein kinase Src64B 0.0153 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0049 0.0343 0.0343
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0816 0.934 0.934
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.002 0.0001 0.0011
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.1196 0.9577
Loa Loa (eye worm) hypothetical protein 0.002 0.0001 0.0001
Mycobacterium ulcerans thymidylate synthase 0.0256 0.2768 1
Onchocerca volvulus 0.0256 0.2768 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0049 0.0343 0.0343
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0035 0.0175 0.043
Echinococcus granulosus tyrosine protein kinase Fyn 0.0153 0.1568 0.1568
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.002 0.0001 0.0011
Loa Loa (eye worm) hypothetical protein 0.002 0.0001 0.0001
Leishmania major dihydrofolate reductase-thymidylate synthase 0.036 0.3991 0.3718
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0058 0.0455 0.0455
Loa Loa (eye worm) TK protein kinase 0.0123 0.1213 0.1213
Brugia malayi prolyl oligopeptidase family protein 0.0057 0.0434 0.0434
Schistosoma mansoni nck2/grb4 0.003 0.0125 0.0306
Trichomonas vaginalis AGC family protein kinase 0.0126 0.1249 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0035 0.0175 0.0175
Loa Loa (eye worm) hypothetical protein 0.002 0.0001 0.0001
Echinococcus multilocularis tyrosine protein kinase HCK 0.0123 0.1213 0.1213
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.0126 0.1249 0.0852
Echinococcus granulosus mitogen activated protein kinase 11 0.0872 1 1
Brugia malayi protein-tyrosine kinase 0.0138 0.1393 0.1393
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0057 0.0434 0.0433
Loa Loa (eye worm) AGC/PKA protein kinase 0.0126 0.1249 0.1249
Loa Loa (eye worm) hypothetical protein 0.0033 0.0162 0.0162
Loa Loa (eye worm) thymidylate synthase 0.0256 0.2768 0.2768
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0122 0.1196 0.1195
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0126 0.1249 0.1249
Toxoplasma gondii AGC kinase 0.0126 0.1249 0.3127
Chlamydia trachomatis dihydrofolate reductase 0.0104 0.0993 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0058 0.0455 0.1136
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0343 0.0343
Schistosoma mansoni adapter molecule crk 0.003 0.0125 0.0306
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.036 0.3991 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0036 0.0192 0.0192
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0126 0.1249 0.1249
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0153 0.1568 0.1568
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.002 0.0001 0.0011
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0872 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.036 0.3991 0.3718
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0126 0.1249 0.1249
Loa Loa (eye worm) variant SH3 domain-containing protein 0.003 0.0125 0.0125
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.012 0.1183 0.1183
Echinococcus granulosus tyrosine protein kinase Src42A 0.0134 0.1342 0.1342
Leishmania major protein kinase A catalytic subunit isoform 2 0.0126 0.1249 0.0852
Brugia malayi prolyl oligopeptidase family protein 0.0169 0.1746 0.1746
Loa Loa (eye worm) glutamate receptor 0.004 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.003 0.0125 0.0125
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0517 0.0517
Schistosoma mansoni tyrosine kinase 0.0153 0.1568 0.3842
Echinococcus multilocularis tyrosine protein kinase Srms 0.0138 0.1393 0.1393
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0153 0.1568 0.1568
Entamoeba histolytica PH domain containing protein kinase, putative 0.0126 0.1249 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0368 0.4082 1
Echinococcus multilocularis dihydrofolate reductase 0.0104 0.0993 0.0993
Schistosoma mansoni tyrosine kinase 0.0153 0.1568 0.3842
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0517 0.1267
Schistosoma mansoni hypothetical protein 0.0033 0.0162 0.0396
Echinococcus granulosus mitogen activated protein kinase 14 0.0872 1 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.002 0.0001 0.0001
Echinococcus granulosus metabotropic glutamate receptor 2 0.0033 0.016 0.016
Loa Loa (eye worm) dihydrofolate reductase 0.0104 0.0993 0.0993
Schistosoma mansoni growth factor receptor-bound protein 0.003 0.0125 0.0306
Brugia malayi hypothetical protein 0.0043 0.0278 0.0278
Schistosoma mansoni cathepsin D (A01 family) 0.0172 0.179 0.4384
Leishmania major protein kinase A catalytic subunit 0.0126 0.1249 0.0852
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.002 0.0001 0.0004
Schistosoma mansoni growth factor receptor-bound protein 0.003 0.0125 0.0306
Loa Loa (eye worm) hypothetical protein 0.0049 0.0343 0.0343
Schistosoma mansoni tyrosine kinase 0.0035 0.0175 0.043
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0126 0.1249 0.1249
Loa Loa (eye worm) hypothetical protein 0.0058 0.0455 0.0455
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0138 0.1393 0.1393
Loa Loa (eye worm) prolyl oligopeptidase 0.0169 0.1746 0.1746

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.03 ug ml-1 In vitro cytotoxicity on human colon adenocarcinoma (LoVo ) tumor cell line. ChEMBL. 9876113
IC50 (functional) = 0.03 ug ml-1 In vitro cytotoxicity on human colon adenocarcinoma (LoVo ) tumor cell line. ChEMBL. 9876113
IC50 (functional) = 3.78 ug ml-1 In vitro cytotoxicity on human colon adenocarcinoma resistant to doxorubicin (LoVo/Dx ) tumor cell line. ChEMBL. 9876113
IC50 (functional) = 3.78 ug ml-1 In vitro cytotoxicity on human colon adenocarcinoma resistant to doxorubicin (LoVo/Dx ) tumor cell line. ChEMBL. 9876113
RI (functional) = 126 Resistance index measured as the ratio of IC50 of LoVo/Dx cell line to that of LoVo cell line. ChEMBL. 9876113
T/C (functional) = 262 % In vivo antitumor activity was measured on systemic P388 murine leukemia cells. Optimal dose 13 mg/kg/day. ChEMBL. 9876113
T/C (functional) = 262 % In vivo antitumor activity was measured on systemic P388 murine leukemia cells. Optimal dose 13 mg/kg/day. ChEMBL. 9876113
TWI (functional) = 68 % In vivo antitumor activity was measured on MX-1 human mammary carcinoma cells. TWI%=tumor weight inhibition. Optimal dose 1.3 mg/kg/day. ChEMBL. 9876113
TWI (functional) = 68 % In vivo antitumor activity was measured on MX-1 human mammary carcinoma cells. TWI%=tumor weight inhibition. Optimal dose 1.3 mg/kg/day. ChEMBL. 9876113

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9876113

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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