Detailed information for compound 1311899

Basic information

Technical information
  • TDR Targets ID: 1311899
  • Name: (2S)-2-[2-(1-cyclohexenyl)ethylcarbamoylamino ]-4-methylpentanoic acid
  • MW: 282.379 | Formula: C15H26N2O3
  • H donors: 3 H acceptors: 3 LogP: 2.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@H](C(=O)O)NC(=O)NCCC1=CCCCC1)C
  • InChi: 1S/C15H26N2O3/c1-11(2)10-13(14(18)19)17-15(20)16-9-8-12-6-4-3-5-7-12/h6,11,13H,3-5,7-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
  • InChiKey: KILWAXQAVCYDBA-ZDUSSCGKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[2-(1-cyclohexenyl)ethylcarbamoylamino]-4-methyl-pentanoic acid
  • (2S)-2-[[[2-(1-cyclohexenyl)ethylamino]-oxomethyl]amino]-4-methylpentanoic acid
  • (2S)-2-[2-(1-cyclohexenyl)ethylcarbamoylamino]-4-methyl-valeric acid
  • (S)-2-[3-(2-Cyclohex-1-enyl-ethyl)-ureido]-4-methyl-pentanoic acid
  • MLS000779069
  • SMR000415745
  • STOCK4S-39729

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative 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
Echinococcus granulosus mitogen activated protein kinase 3 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
Candida albicans Serine/threonine protein kinase of MAP kinase family 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 major mitogen activated protein kinase, putative,map kinase, putative 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 multilocularis mitogen activated protein kinase 3 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
Candida albicans MAP kinase-like orf 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 brucei gambiense mitogen-activated protein kinase, putative 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
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative 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 braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase 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 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
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway 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
Leishmania mexicana mitogen-activated 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
Leishmania mexicana mitogen activated protein kinase, putative,map 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
Echinococcus granulosus 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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 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
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 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
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 brucei protein 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 cruzi mitogen activated protein kinase 2, putative 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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK 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
Loa Loa (eye worm) hypothetical protein 0.0091 0.2131 0.231
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.1043 0.1109
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.1043 0.1146
Chlamydia trachomatis thymidylate kinase 0.0293 0.9097 0.5
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0293 0.9097 0.5
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0091 0.2131 0.231
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.1124 0.1198
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0115 0.2964 0.2309
Schistosoma mansoni hypothetical protein 0.0171 0.4881 0.5346
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Leishmania major hypothetical protein, conserved 0.0115 0.2964 0.2309
Brugia malayi Pre-SET motif family protein 0.0209 0.6223 0.6827
Onchocerca volvulus Putative thymidylate kinase 0.0293 0.9097 1
Schistosoma mansoni thymidylate kinase 0.0293 0.9097 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.1124 0.1198
Echinococcus multilocularis geminin 0.0171 0.4881 0.5346
Brugia malayi thymidylate kinase 0.0293 0.9097 1
Trichomonas vaginalis thymidylate kinase, putative 0.0293 0.9097 0.8983
Trypanosoma cruzi thymidylate kinase, putative 0.0293 0.9097 1
Trypanosoma brucei thymidylate kinase, putative 0.0293 0.9097 1
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0293 0.9097 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.1043 0.1109
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.1124 0.1235
Echinococcus multilocularis thymidylate kinase 0.0293 0.9097 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0091 0.2131 0.231
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Trypanosoma cruzi thymidylate kinase, putative 0.0293 0.9097 1
Treponema pallidum fructose-bisphosphate aldolase 0.0319 1 1
Toxoplasma gondii thymidylate kinase 0.0293 0.9097 1
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0115 0.2964 0.2309
Leishmania major thymidylate kinase-like protein 0.0293 0.9097 1
Loa Loa (eye worm) thymidylate kinase 0.0293 0.9097 1
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.1124 0.1198
Trypanosoma cruzi hypothetical protein, conserved 0.0232 0.7007 0.7379
Mycobacterium ulcerans thymidylate kinase 0.0293 0.9097 1
Leishmania major hypothetical protein, conserved 0.0232 0.7007 0.7379
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.1043 0.1109
Schistosoma mansoni hypothetical protein 0.0171 0.4881 0.5346
Trypanosoma cruzi hypothetical protein, conserved 0.0232 0.7007 0.7379
Trichomonas vaginalis set domain proteins, putative 0.0238 0.722 0.6868
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0319 1 1
Giardia lamblia CDC8 0.0293 0.9097 0.8983
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0091 0.2131 0.231
Plasmodium falciparum thymidylate kinase 0.0293 0.9097 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Brugia malayi jmjC domain containing protein 0.0059 0.1043 0.1109
Echinococcus granulosus thymidylate kinase 0.0293 0.9097 1
Plasmodium vivax thymidylate kinase, putative 0.0293 0.9097 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0091 0.2131 0.2342
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0293 0.9097 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Schistosoma mansoni jumonji domain containing protein 0.0059 0.1043 0.1109
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.1043 0.1109
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.1124 0.1235
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.1043 0.1146
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0038 0.0042
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.6223 0.6827
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.1124 0.1198
Trypanosoma brucei hypothetical protein, conserved 0.0232 0.7007 0.7379
Trypanosoma brucei thymidylate kinase, putative 0.0293 0.9097 1
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.1124 0.1198
Onchocerca volvulus 0.0238 0.722 0.7928
Trichomonas vaginalis thymidylate kinase, putative 0.0293 0.9097 0.8983
Brugia malayi MAP kinase sur-1 0.0062 0.1124 0.1198
Brugia malayi jmjC domain containing protein 0.0059 0.1043 0.1109
Echinococcus granulosus geminin 0.0171 0.4881 0.5366
Schistosoma mansoni hypothetical protein 0.0293 0.9097 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.1043 0.1109
Giardia lamblia Fructose-bisphosphate aldolase 0.0319 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Schistosoma mansoni thymidylate kinase 0.0293 0.9097 1
Onchocerca volvulus 0.0091 0.2131 0.231

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1259 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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