Detailed information for compound 2142518

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.109 | Formula: C21H17ClN4O
  • H donors: 2 H acceptors: 3 LogP: 3.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 0
  • SMILES: Clc1cccc(c1)[C@@H](NC(=O)c1ccc2c(c1)c(n[nH]2)c1ccncc1)C
  • InChi: InChI=1S/C21H17ClN4O/c1-13(15-3-2-4-17(22)11-15)24-21(27)16-5-6-19-18(12-16)20(26-25-19)14-7-9-23-10-8-14/h2-13H,1H3,(H,24,27)(H,25,26)/t13-/m0/s1
  • InChiKey: ZEKIJJKMJBIZDL-ZDUSSCGKSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0128 0.4461 0.4575
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0048 0.1185 0.1216
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0054 0.1431 0.1467
Schistosoma mansoni cell adhesion molecule 0.005 0.1302 0.1336
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.4241 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.0869 0.0891
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0018 0.0006 0.0006
Schistosoma mansoni vesicular amine transporter 0.0039 0.0852 0.0873
Schistosoma mansoni nephrin 0.0021 0.0117 0.012
Loa Loa (eye worm) hypothetical protein 0.0042 0.0969 0.0969
Echinococcus multilocularis 0.0076 0.2353 0.2413
Schistosoma mansoni tyrosine kinase 0.0054 0.1431 0.1467
Loa Loa (eye worm) hypothetical protein 0.0058 0.1592 0.1592
Echinococcus multilocularis roundabout 2 0.0021 0.0117 0.012
Onchocerca volvulus 0.0021 0.0104 0.0123
Echinococcus multilocularis neuroglian 0.0021 0.0117 0.012
Echinococcus multilocularis epidermal growth factor receptor 0.0176 0.6378 0.6541
Brugia malayi plexin A 0.0025 0.0259 0.0259
Echinococcus granulosus fibroblast growth factor receptor 4 0.0128 0.4461 0.4575
Echinococcus multilocularis roundabout 2 0.0021 0.0117 0.012
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0123 0.4241 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0039 0.0852 0.0873
Loa Loa (eye worm) hypothetical protein 0.0042 0.0969 0.0969
Loa Loa (eye worm) hypothetical protein 0.0042 0.0969 0.0969
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0117 0.0117
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0022 0.0162 0.0162
Echinococcus granulosus defective proboscis extension response 0.0039 0.0852 0.0873
Schistosoma mansoni serine/threonine protein kinase 0.0123 0.4241 0.435
Brugia malayi Fibronectin type III domain containing protein 0.0042 0.0969 0.0969
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0123 0.4241 0.4241
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0176 0.6378 0.6541
Echinococcus granulosus Immunoglobulin 0.0039 0.0852 0.0873
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0265 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0844 0.0844
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0128 0.4461 0.4575
Brugia malayi Protein kinase domain containing protein 0.0223 0.828 0.828
Entamoeba histolytica protein kinase, putative 0.0045 0.1067 0.5
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.0019 0.0049 0.005
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0054 0.1431 0.1467
Loa Loa (eye worm) TK protein kinase 0.0139 0.4867 0.4867
Echinococcus granulosus neuroglian 0.0021 0.0117 0.012
Schistosoma mansoni tyrosine kinase 0.0166 0.5995 0.6149
Echinococcus multilocularis mitogen activated protein kinase 0.0123 0.4241 0.435
Brugia malayi Protein kinase domain containing protein 0.0096 0.3131 0.3131
Echinococcus multilocularis epidermal growth factor receptor 0.0259 0.9751 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0054 0.1431 0.1467
Loa Loa (eye worm) SRC-1 0.0054 0.1431 0.1431
Brugia malayi Plexin repeat family protein 0.0021 0.0104 0.0104
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0117 0.012
Schistosoma mansoni tyrosine kinase 0.0223 0.828 0.8491
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0018 0.0006 0.0006
Brugia malayi protein-tyrosine kinase 0.0049 0.1251 0.1251
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0049 0.1251 0.1283
Brugia malayi Immunoglobulin I-set domain containing protein 0.0042 0.0969 0.0969
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0123 0.4241 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0019 0.0049 0.0049
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0021 0.0117 0.0117
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0054 0.1431 0.1467
Brugia malayi hypothetical protein 0.0042 0.0969 0.0969
Echinococcus granulosus epidermal growth factor receptor 0.0176 0.6378 0.6541
Giardia lamblia Kinase, CMGC MAPK 0.0123 0.4241 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0259 0.9751 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0123 0.4241 0.5
Echinococcus multilocularis insulin receptor 0.0223 0.828 0.8491
Loa Loa (eye worm) hypothetical protein 0.0039 0.0852 0.0852
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0123 0.4241 0.5
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.0019 0.0049 0.005
Echinococcus granulosus plexin a4 0.0025 0.0259 0.0265
Echinococcus granulosus roundabout 2 0.0021 0.0117 0.012
Echinococcus multilocularis plexin a4 0.0025 0.0259 0.0265
Echinococcus multilocularis Immunoglobulin 0.0039 0.0852 0.0873
Schistosoma mansoni tyrosine kinase 0.0128 0.4461 0.4575
Echinococcus granulosus tyrosine protein kinase Fyn 0.0054 0.1431 0.1467
Echinococcus granulosus roundabout 2 0.0061 0.1709 0.1753
Brugia malayi SRC-1 0.0054 0.1431 0.1431
Loa Loa (eye worm) hypothetical protein 0.0077 0.2372 0.2372
Schistosoma mansoni tyrosine kinase 0.0028 0.0382 0.0392
Onchocerca volvulus 0.0208 0.7692 0.907
Schistosoma mansoni tyrosine kinase 0.0018 0.0006 0.0006
Schistosoma mansoni tyrosine kinase 0.0018 0.0006 0.0006
Echinococcus granulosus mitogen activated protein kinase 0.0123 0.4241 0.435
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0054 0.1431 0.1467
Loa Loa (eye worm) TK/EGFR protein kinase 0.0259 0.9751 0.9751
Loa Loa (eye worm) plexin A 0.0025 0.0259 0.0259
Schistosoma mansoni tyrosine kinase 0.0054 0.1431 0.1467
Schistosoma mansoni neuroglian 0.0021 0.0117 0.012
Echinococcus granulosus c src tyrosine kinase 0.0018 0.0006 0.0006
Echinococcus multilocularis tyrosine protein kinase Srms 0.0049 0.1251 0.1283
Loa Loa (eye worm) TK protein kinase 0.0045 0.1067 0.1067
Echinococcus granulosus ephrin type A receptor 4 A 0.0086 0.2754 0.2824
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.4241 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.1592 0.1592
Echinococcus multilocularis tyrosine protein kinase Blk 0.0049 0.1251 0.1283
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.4241 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0054 0.1431 0.1467
Echinococcus granulosus neuroglian 0.0049 0.1258 0.129
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0054 0.1431 0.1467
Echinococcus granulosus tyrosine protein kinase Src64B 0.0054 0.1431 0.1467
Echinococcus granulosus twitchin 0.005 0.1303 0.1337
Loa Loa (eye worm) TK/INSR protein kinase 0.0223 0.828 0.828
Schistosoma mansoni tyrosine kinase 0.0259 0.9751 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0123 0.4241 0.435
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0123 0.4241 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0852 0.0852
Schistosoma mansoni plexin 0.0021 0.0104 0.0107
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0117 0.0117
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0128 0.4461 0.4575
Echinococcus granulosus tyrosine protein kinase Blk 0.0049 0.1251 0.1283
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0226 0.8397 0.8612
Schistosoma mansoni cell adhesion molecule 0.0021 0.0117 0.012
Echinococcus granulosus tyrosine protein kinase Src42A 0.0054 0.1431 0.1467
Loa Loa (eye worm) hypothetical protein 0.0048 0.1185 0.1185
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0117 0.012
Echinococcus granulosus roundabout 2 0.0021 0.0117 0.012
Echinococcus granulosus tyrosine protein kinase HCK 0.0045 0.1067 0.1095
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0039 0.0852 0.0873
Schistosoma mansoni nephrin 0.0052 0.1375 0.141
Echinococcus multilocularis roundabout 2 0.0061 0.1709 0.1753
Echinococcus multilocularis c src tyrosine kinase 0.0018 0.0006 0.0006
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.0869 0.0891
Trypanosoma brucei protein kinase, putative 0.0123 0.4241 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0049 0.1251 0.1283
Echinococcus granulosus tyrosine protein kinase Fyn 0.0054 0.1431 0.1467
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0039 0.0852 0.0873
Echinococcus granulosus mitogen activated protein kinase 3 0.0123 0.4241 0.435
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0021 0.0117 0.012
Loa Loa (eye worm) hypothetical protein 0.0086 0.2749 0.2749
Loa Loa (eye worm) TK/EPH protein kinase 0.0107 0.3607 0.3607
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0054 0.1431 0.1467
Brugia malayi ephrin receptor 1 precursor 0.0046 0.1109 0.1109
Echinococcus granulosus contactin 0.0021 0.0117 0.012
Schistosoma mansoni tyrosine kinase 0.0176 0.6378 0.6541
Onchocerca volvulus Tyrosine kinase homolog 0.0228 0.8481 1
Schistosoma mansoni ephrin receptor 0.0086 0.2754 0.2824
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0018 0.0006 0.0006
Echinococcus granulosus tyrosine kinase 0.0049 0.1251 0.1283
Brugia malayi MAP kinase sur-1 0.0123 0.4241 0.4241
Loa Loa (eye worm) hypothetical protein 0.0021 0.0104 0.0104
Echinococcus multilocularis ephrin type A receptor 4 A 0.0086 0.2754 0.2824
Brugia malayi Furin-like cysteine rich region family protein 0.0259 0.9751 0.9751
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.0117 0.012
Echinococcus multilocularis neuroglian 0.0049 0.1258 0.129
Echinococcus granulosus insulin receptor 0.0223 0.828 0.8491
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0117 0.012
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0123 0.4241 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0055 0.1476 0.1514
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0117 0.0117
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0054 0.1431 0.1467
Loa Loa (eye worm) TK protein kinase 0.0049 0.1251 0.1251
Brugia malayi Tyrosine-protein kinase abl-1 0.0018 0.0006 0.0006
Schistosoma mansoni tyrosine kinase 0.0176 0.6378 0.6541
Schistosoma mansoni tyrosine kinase 0.0166 0.5995 0.6149
Brugia malayi Immunoglobulin I-set domain containing protein 0.0139 0.4867 0.4867
Echinococcus multilocularis tyrosine protein kinase Abl 0.0018 0.0006 0.0006
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0123 0.4241 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0852 0.0852
Schistosoma mansoni cell adhesion molecule 0.0021 0.0117 0.012
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.4241 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0117 0.0117
Schistosoma mansoni tyrosine kinase 0.0223 0.828 0.8491
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0117 0.012
Echinococcus multilocularis tyrosine protein kinase HCK 0.0045 0.1067 0.1095
Schistosoma mansoni tyrosine kinase 0.0166 0.5995 0.6149
Echinococcus multilocularis Immunoglobulin 0.0039 0.0852 0.0873
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0054 0.1431 0.1467
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0054 0.1431 0.1467
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0226 0.8397 0.8612
Echinococcus granulosus tyrosine protein kinase Fyn 0.0054 0.1431 0.1467
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0123 0.4241 0.5
Onchocerca volvulus 0.0077 0.2372 0.2797

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human recombinant GST-tagged ERK1 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay ChEMBL. 27106711
IC50 (binding) = 468.6 nM Inhibition of human recombinant GST-tagged ERK2 expressed in Escherichia coli using ser/thr 3 Peptide as substrate preincubated for 1 hr measured after 1 hr by Z-LYTE assay ChEMBL. 27106711

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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