Detailed information for compound 18437

Basic information

Technical information
  • TDR Targets ID: 18437
  • Name: N-[(4-carbamimidoylphenyl)methyl]-2-(piperidi ne-1-carbonyl)cyclohex-2-ene-1-carboxamide
  • MW: 368.473 | Formula: C21H28N4O2
  • H donors: 2 H acceptors: 2 LogP: 1.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCC=C1C(=O)N1CCCCC1)NCc1ccc(cc1)C(=N)N
  • InChi: 1S/C21H28N4O2/c22-19(23)16-10-8-15(9-11-16)14-24-20(26)17-6-2-3-7-18(17)21(27)25-12-4-1-5-13-25/h7-11,17H,1-6,12-14H2,(H3,22,23)(H,24,26)
  • InChiKey: FLBLJJYXOCGREY-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[(4-carbamimidoylphenyl)methyl]-2-[oxo(1-piperidyl)methyl]-1-cyclohex-2-enecarboxamide
  • N-[(4-carbamimidoylphenyl)methyl]-2-piperidin-1-ylcarbonyl-cyclohex-2-ene-1-carboxamide
  • N-(4-amidinobenzyl)-2-(piperidine-1-carbonyl)cyclohex-2-ene-1-carboxamide
  • N-[(4-carbamimidoylphenyl)methyl]-2-[oxo-(1-piperidyl)methyl]-1-cyclohex-2-enecarboxamide

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
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0027 0.0118 0.3173
Loa Loa (eye worm) hypothetical protein 0.0024 0.0076 0.0068
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0038 0.0246 0.2031
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0025 0.0088 0.1596
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0027 0.0118 0.2056
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.0354 0.4953
Giardia lamblia Vacuolar ATP synthase subunit B 0.0039 0.025 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 0.0076 0.0434
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.0076 0.0068
Loa Loa (eye worm) hypothetical protein 0.0024 0.0076 0.0068
Schistosoma mansoni nuclear hormone receptor 0.0024 0.0076 0.0434
Loa Loa (eye worm) hypothetical protein 0.0036 0.0221 0.0595
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 0.0076 0.0068
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0119 0.1172 0.4054
Leishmania major ATPase alpha subunit 0.0032 0.0169 0.1767
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0076 0.0019
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0027 0.0118 0.3173
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 0.0076 0.0068
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.0354 0.4953
Echinococcus multilocularis dna polymerase kappa 0.0048 0.0354 0.0298
Loa Loa (eye worm) hypothetical protein 0.0024 0.0076 0.0068
Loa Loa (eye worm) hypothetical protein 0.0024 0.0076 0.0068
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.1172 0.6681
Schistosoma mansoni hypothetical protein 0.0053 0.0413 0.2356
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0038 0.0246 1
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0039 0.025 0.3056
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0077 0.0686 0.2288
Loa Loa (eye worm) hypothetical protein 0.026 0.2779 0.9903
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0039 0.025 0.2915
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0057 0.0451
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0038 0.0246 0.0688
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0027 0.0118 0.3226
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0048 0.0354 0.4497
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0027 0.0118 0.3173
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0146 0.1484 0.1435
Echinococcus granulosus FTZ F1 alpha 0.0024 0.0076 0.0068
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0039 0.025 0.0699
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 0.0076 0.0434
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.0076 0.0068
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 0.0076 0.0068
Trypanosoma brucei hypothetical protein, conserved 0.0027 0.0118 0.1377
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0077 0.0686 0.2288
Schistosoma mansoni hypothetical protein 0.0146 0.1484 0.8464
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.0354 0.4953
Leishmania major vacuolar ATP synthase subunit b, putative 0.0039 0.025 0.3056
Treponema pallidum V-type ATP synthase subunit B 0.0039 0.025 1
Echinococcus granulosus transcription factor Dp 1 0.0044 0.0316 0.0941
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 0.0076 0.0068
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0027 0.0118 0.3226
Chlamydia trachomatis V-type ATP synthase subunit B 0.0039 0.025 1
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0038 0.0246 0.9833
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0077 0.0686 0.0633
Brugia malayi vacuolar ATP synthase subunit B 0.0039 0.025 0.0699
Echinococcus multilocularis L aminoadipate semialdehyde 0.0097 0.0915 0.0862
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0025 0.0088 0.048
Loa Loa (eye worm) hypothetical protein 0.0262 0.2806 1
Trichomonas vaginalis ATP synthase, putative 0.0039 0.025 0.2915
Mycobacterium ulcerans DNA polymerase IV 0.0048 0.0354 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 0.0076 0.0019
Trypanosoma brucei DNA polymerase kappa, putative 0.0025 0.0088 0.0909
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0038 0.0246 0.0688
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0038 0.0246 1
Schistosoma mansoni ap endonuclease 0.0022 0.0057 0.0327
Brugia malayi Melibiase family protein 0.0079 0.0717 0.24
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 0.0076 0.0434
Schistosoma mansoni retinoic acid receptor RXR 0.0024 0.0076 0.0434
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.0076 0.0068
Trypanosoma brucei DNA polymerase IV, putative 0.0048 0.0354 0.4953
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0039 0.025 0.0193
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0032 0.0169 0.2138
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0076 0.0068
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0039 0.025 1
Giardia lamblia DINP protein human, muc B family 0.0025 0.0088 0.157
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 0.0076 0.0068
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0038 0.0246 0.6373
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.0354 0.4953
Trypanosoma brucei DNA polymerase IV, putative 0.0048 0.0354 0.4953
Schistosoma mansoni survival motor neuron protein 0.0053 0.0413 0.2356
Brugia malayi nuclear hormone receptor 0.0024 0.0076 0.0068
Trypanosoma cruzi DNA polymerase kappa, putative 0.0048 0.0354 0.4715
Echinococcus multilocularis thyroid hormone receptor alpha 0.017 0.1754 0.1706
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0079 0.0717 0.4088
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0077 0.0686 0.3914
Echinococcus granulosus dna polymerase kappa 0.0048 0.0354 0.1079
Echinococcus multilocularis ATPase, H+ transporting, lysosomal accessory 0.0262 0.2806 0.2764
Loa Loa (eye worm) hypothetical protein 0.0079 0.0717 0.24
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0146 0.1484 0.5191
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 0.0076 0.0068
Trypanosoma cruzi DNA polymerase kappa, putative 0.0048 0.0354 0.4715
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 0.0076 0.0434
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.0076 0.0434
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0038 0.0246 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0079 0.0717 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 0.0076 0.0068
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0027 0.0118 0.1011
Echinococcus granulosus survival motor neuron protein 1 0.026 0.2779 0.9903
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0039 0.025 0.3056
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0039 0.025 0.2131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 0.0076 0.0068
Plasmodium falciparum V-type proton ATPase subunit B 0.0039 0.025 1
Schistosoma mansoni RAR-like nuclear receptor 0.0024 0.0076 0.0434
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0077 0.0686 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0076 0.0068
Echinococcus multilocularis survival motor neuron protein 1 0.026 0.2779 0.2738
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0077 0.0686 1
Onchocerca volvulus 0.0097 0.0915 1
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.0076 0.0068
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.1172 0.6681
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0038 0.0246 0.1405
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.0354 0.4953
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.0076 0.0068
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0097 0.0915 0.3119
Brugia malayi polk-prov protein 0.0036 0.0221 0.0595
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 0.0076 0.0434
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0076 0.0068
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0076 0.0068
Toxoplasma gondii exonuclease III APE 0.0022 0.0057 0.049
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.0221 0.2934
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0119 0.1172 0.1121
Leishmania major ATPase alpha subunit 0.0032 0.0169 0.1767
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.0354 0.4953
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0097 0.0915 0.5216
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.0076 0.0068
Plasmodium vivax ATP synthase alpha chain, putative 0.0038 0.0246 0.9833
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0032 0.0169 0.2138
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0077 0.0686 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0076 0.0068
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.0076 0.0068
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0027 0.0118 0.2056
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.0354 0.4953
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.0076 0.0068
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.0076 0.0068
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 0.0076 0.0019
Entamoeba histolytica hypothetical protein 0.0027 0.0118 0.097
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 0.0076 0.0068
Schistosoma mansoni thyroid hormone receptor 0.017 0.1754 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0076 0.0068
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0039 0.025 0.3056
Leishmania major DNA polymerase kappa, putative 0.0025 0.0088 0.048
Echinococcus granulosus ATPase H transporting lysosomal accessory 0.0262 0.2806 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.0076 0.0068
Trichomonas vaginalis DNA polymerase eta, putative 0.0048 0.0354 0.4497
Brugia malayi hypothetical protein 0.0262 0.2806 1
Brugia malayi hypothetical protein 0.026 0.2779 0.9903
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0413 0.1294
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 0.0076 0.0068
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0077 0.0686 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 0.0076 0.0019
Loa Loa (eye worm) steroid hormone receptor 0.0024 0.0076 0.0068
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0027 0.0118 0.1011
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.0354 0.4953
Loa Loa (eye worm) hypothetical protein 0.0024 0.0076 0.0068
Schistosoma mansoni ap endonuclease 0.0022 0.0057 0.0327
Brugia malayi steroid hormone receptor 0.0024 0.0076 0.0068
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0039 0.025 0.3369
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0076 0.0068
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0077 0.0686 0.2288
Brugia malayi nuclear receptor NHR-88 0.0024 0.0076 0.0068
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.0221 0.2934
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.1172 0.6681
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0039 0.025 0.1424
Trypanosoma cruzi DNA polymerase kappa, putative 0.0048 0.0354 0.4715
Schistosoma mansoni thyroid hormone receptor 0.017 0.1754 1
Toxoplasma gondii melibiase subfamily protein 0.0119 0.1172 1
Mycobacterium ulcerans DNA polymerase IV 0.0048 0.0354 1
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0038 0.0246 0.019
Echinococcus multilocularis FTZ F1 alpha 0.0024 0.0076 0.0019
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0076 0.0068
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0079 0.0717 0.4088
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0038 0.0246 1
Echinococcus granulosus ecdysone induced protein 78C 0.0024 0.0076 0.0068
Onchocerca volvulus 0.0053 0.0413 0.4019
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 0.0076 0.0434
Treponema pallidum V-type ATP synthase subunit B 0.0039 0.025 1
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0266 0.3619
Echinococcus granulosus L aminoadipate semialdehyde 0.0097 0.0915 0.3119
Loa Loa (eye worm) hypothetical protein 0.0024 0.0076 0.0068
Echinococcus multilocularis transcription factor Dp 1 0.0044 0.0316 0.026
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0077 0.0686 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0915 0.3119
Trypanosoma brucei unspecified product 0.004 0.0266 0.3619
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0076 0.0068
Loa Loa (eye worm) hypothetical protein 0.0024 0.0076 0.0068
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.1172 0.6681
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.0354 0.4953
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 0.0076 0.0019
Schistosoma mansoni coup transcription factor 0.0024 0.0076 0.0434
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 0.0076 0.0019
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0038 0.0246 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0048 0.0354 0.4715
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 0.0076 0.0068
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0039 0.025 0.0699
Brugia malayi ecdysteroid receptor 0.0024 0.0076 0.0068
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0076 0.0019
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0119 0.1172 0.1121
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 0.0076 0.0068
Leishmania major phosphopantetheinyl transferase-like protein 0.0027 0.0118 0.097

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 38 uM In vitro inhibitory concentration of compound against human thrombin ChEMBL. 12646027
IC50 (binding) = 38 uM In vitro inhibitory concentration of compound against human thrombin ChEMBL. 12646027

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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