Detailed information for compound 370150

Basic information

Technical information
  • TDR Targets ID: 370150
  • Name: 2-[[(2R)-1-[[6-[(4-carbamimidoylphenyl)methyl carbamoyl]-5,7-dihydrocyclopenta[c]pyridin-6- yl]amino]-3-methyl-1-oxobutan-2-yl]amino]acet ic acid
  • MW: 466.533 | Formula: C24H30N6O4
  • H donors: 5 H acceptors: 5 LogP: -1.6 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN[C@@H](C(=O)NC1(Cc2c(C1)ccnc2)C(=O)NCc1ccc(cc1)C(=N)N)C(C)C
  • InChi: 1S/C24H30N6O4/c1-14(2)20(28-13-19(31)32)22(33)30-24(9-17-7-8-27-12-18(17)10-24)23(34)29-11-15-3-5-16(6-4-15)21(25)26/h3-8,12,14,20,28H,9-11,13H2,1-2H3,(H3,25,26)(H,29,34)(H,30,33)(H,31,32)/t20-,24?/m1/s1
  • InChiKey: ZJMYARLVRTXNSZ-CGHJUBPDSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[(1R)-1-[[6-[(4-carbamimidoylphenyl)methylcarbamoyl]-5,7-dihydrocyclopenta[c]pyridin-6-yl]carbamoyl]-2-methyl-propyl]amino]acetic acid
  • 2-[[(1R)-1-[[[6-[[(4-carbamimidoylphenyl)methylamino]-oxomethyl]-5,7-dihydrocyclopenta[c]pyridin-6-yl]amino]-oxomethyl]-2-methylpropyl]amino]acetic acid
  • 2-[[(2R)-1-[[6-[(4-carbamimidoylphenyl)methylcarbamoyl]-5,7-dihydrocyclopenta[c]pyridin-6-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]ethanoic acid
  • 2-[[(1R)-1-[[6-[(4-amidinobenzyl)carbamoyl]-2-pyrindan-6-yl]carbamoyl]-2-methyl-propyl]amino]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein C (inactivator of coagulation factors Va and VIIIa) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Get druggable targets OG5_136757 All targets in OG5_136757
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 egf-like domain protein 0.0016 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.3014 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0368 0.119 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.0022 0.0022
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0509 0.166 0.9169
Echinococcus multilocularis laminin 0.0016 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0042 0.0104 0.0104
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0024 0.0046 0.0046
Onchocerca volvulus 0.0509 0.166 1
Loa Loa (eye worm) hypothetical protein 0.0509 0.166 0.166
Echinococcus granulosus carboxylesterase 5A 0.3014 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0018 0.0018
Onchocerca volvulus 0.0017 0.0022 0.0024
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0509 0.166 1
Echinococcus multilocularis enteropeptidase 0.0049 0.0127 0.0127
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0.0104 0.0104
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0017 0.0022 0.0022
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0064 0.0064
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0016 0.0018 0.0018
Onchocerca volvulus 0.0509 0.166 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0024 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0188 0.0591 0.0591
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0064 0.0064
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0552 0.1801 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.0022 0.0022
Onchocerca volvulus 0.0042 0.0104 0.052
Onchocerca volvulus 0.0024 0.0046 0.0169
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0509 0.166 0.9169
Loa Loa (eye worm) hypothetical protein 0.0016 0.0018 0.0018
Brugia malayi Carboxylesterase family protein 0.0509 0.166 0.166
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.0087 0.0087
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0509 0.166 0.166
Loa Loa (eye worm) hypothetical protein 0.0509 0.166 0.166
Brugia malayi Choline O-acetyltransferase 0.0164 0.051 0.051
Echinococcus multilocularis Tolloid protein 1 0.0016 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0509 0.166 0.166
Trypanosoma brucei C-8 sterol isomerase, putative 0.0368 0.119 1
Schistosoma mansoni hypothetical protein 0.0052 0.0137 0.0137
Loa Loa (eye worm) acetylcholinesterase 1 0.3014 1 1
Loa Loa (eye worm) aspartyl protease 6 0.0017 0.0022 0.0022
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0042 0.0104 0.0104
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0509 0.166 0.166
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.0087 0.0087
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0.0104 0.0104
Schistosoma mansoni choline o-acyltransferase 0.0024 0.0046 0.0046
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0594 0.194 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0018 0.0018
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0042 0.0104 0.0104
Echinococcus granulosus acetylcholinesterase 0.3014 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.3014 1 1
Onchocerca volvulus 0.0509 0.166 1
Brugia malayi Choline O-acetyltransferase 0.0164 0.051 0.051
Brugia malayi hypothetical protein 0.0509 0.166 0.166
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0.0104 0.0505
Loa Loa (eye worm) hypothetical protein 0.0042 0.0104 0.0104
Echinococcus granulosus glycoprotein Antigen 5 0.0049 0.0127 0.0127
Brugia malayi Carboxylesterase family protein 0.0509 0.166 0.166
Brugia malayi Pre-SET motif family protein 0.0208 0.0657 0.0657
Schistosoma mansoni amine oxidase 0.0042 0.0104 0.0104
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.0022 0.0022
Onchocerca volvulus 0.003 0.0064 0.0278
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0017 0.0022 0.0022
Onchocerca volvulus 0.0024 0.0046 0.0169
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0024 0.0046 0.0046
Entamoeba histolytica hypothetical protein 0.0036 0.0083 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0509 0.166 0.166
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0042 0.0104 0.0104
Echinococcus multilocularis acetylcholinesterase 0.3014 1 1
Onchocerca volvulus 0.0509 0.166 1
Echinococcus granulosus laminin 0.0016 0.0018 0.0018
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.0022 0.0022
Echinococcus multilocularis protoporphyrinogen oxidase 0.0042 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0042 0.0104 0.0104
Brugia malayi aspartic protease BmAsp-1, identical 0.0017 0.0022 0.0022
Trichomonas vaginalis set domain proteins, putative 0.0237 0.0753 0.4459
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0042 0.0104 1
Brugia malayi hypothetical protein 0.0036 0.0083 0.0083
Brugia malayi Eukaryotic aspartyl protease family protein 0.0017 0.0022 0.0022
Echinococcus multilocularis Mastin 0.0049 0.0127 0.0127
Brugia malayi amine oxidase, flavin-containing family protein 0.0042 0.0104 0.0104
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0064 0.0064
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0064 0.0064
Brugia malayi hypothetical protein 0.0042 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0042 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0024 0.0046 0.0046
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0368 0.119 0.119
Brugia malayi hypothetical protein 0.0017 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0016 0.0018 0.0018
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0509 0.166 0.166
Echinococcus granulosus enteropeptidase 0.0049 0.0127 0.0127
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0064 0.5339
Schistosoma mansoni hypothetical protein 0.0036 0.0083 0.0083
Echinococcus granulosus neuroligin 0.0509 0.166 0.166
Schistosoma mansoni neuroligin 3 (S09 family) 0.0509 0.166 0.166
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0042 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0022 0.0022
Onchocerca volvulus 0.0024 0.0046 0.0169
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0594 0.194 1
Loa Loa (eye worm) hypothetical protein 0.0509 0.166 0.166
Brugia malayi Fibulin-1 precursor 0.0016 0.0018 0.0018
Brugia malayi Carboxylesterase family protein 0.0509 0.166 0.166
Echinococcus granulosus acetylcholinesterase 0.3014 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.051 0.051
Chlamydia trachomatis protoporphyrinogen oxidase 0.0042 0.0104 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0017 0.0022 0.0022
Brugia malayi Pre-SET motif family protein 0.003 0.0064 0.0064
Echinococcus multilocularis neuroligin 0.0509 0.166 0.166
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0016 0.0018 0.0018
Echinococcus multilocularis para nitrobenzyl esterase 0.0509 0.166 0.166
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0024 0.0046 0.0046
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0509 0.166 0.166
Echinococcus multilocularis acetylcholinesterase 0.3014 1 1
Schistosoma mansoni amine oxidase 0.0042 0.0104 0.0104
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0024 0.0046 0.0046
Echinococcus granulosus Mastin 0.0049 0.0127 0.0127
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0016 0.0018 0.0018
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0017 0.0022 0.0022
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.0022 0.0022
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0024 0.0046 0.0046
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.0022 0.0022
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0509 0.166 0.166
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0042 0.0104 0.0104
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0.0104 0.0505
Echinococcus multilocularis 0.0042 0.0104 0.0104
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.0022 0.0022
Echinococcus multilocularis glycoprotein Antigen 5 0.0049 0.0127 0.0127
Onchocerca volvulus 0.0237 0.0753 0.4473
Loa Loa (eye worm) hypothetical protein 0.0042 0.0104 0.0104
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0368 0.119 0.119
Entamoeba histolytica hypothetical protein 0.0036 0.0083 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0083 0.0083
Entamoeba histolytica hypothetical protein 0.0036 0.0083 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.006 0.006
Schistosoma mansoni BC026374 protein (S09 family) 0.0509 0.166 0.166
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0042 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0018 0.0018
Echinococcus granulosus BC026374 protein S09 family 0.0509 0.166 0.166
Loa Loa (eye worm) hypothetical protein 0.3014 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0509 0.166 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0083 0.0083
Brugia malayi Calcium binding EGF domain containing protein 0.0016 0.0018 0.0018
Brugia malayi Carboxylesterase family protein 0.0509 0.166 0.166
Echinococcus granulosus para nitrobenzyl esterase 0.0509 0.166 0.166
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0024 0.0046 0.0046
Echinococcus multilocularis carboxylesterase 5A 0.3014 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0049 0.0127 0.0127
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0104 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0042 0.0104 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0431 0.14 0.14
Schistosoma mansoni choline o-acyltransferase 0.0164 0.051 0.051
Brugia malayi Carboxylesterase family protein 0.3014 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0079 0.0348
Brugia malayi hypothetical protein 0.0017 0.0022 0.0022
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0024 0.0046 0.0046
Echinococcus granulosus choline O acetyltransferase 0.0164 0.051 0.051
Toxoplasma gondii aspartyl protease 0.0017 0.0022 0.0461
Toxoplasma gondii aspartyl protease ASP1 0.0017 0.0022 0.0461
Loa Loa (eye worm) hypothetical protein 0.0509 0.166 0.166
Loa Loa (eye worm) hypothetical protein 0.0017 0.0022 0.0022
Mycobacterium tuberculosis Carboxylesterase LipT 0.0509 0.166 0.9169
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0017 0.0022 0.0461
Brugia malayi aspartic protease BmAsp-2, identical 0.0017 0.0022 0.0022
Schistosoma mansoni cathepsin D (A01 family) 0.0017 0.0022 0.0022
Toxoplasma gondii aspartyl protease ASP3 0.0017 0.0022 0.0461
Brugia malayi SWIRM domain containing protein 0.0042 0.0104 0.0104
Schistosoma mansoni gliotactin 0.0509 0.166 0.166
Brugia malayi Pepsin A precursor 0.0017 0.0022 0.0022
Echinococcus multilocularis choline O acetyltransferase 0.0164 0.051 0.051
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0022 0.0022
Schistosoma mansoni acetylcholinesterase 0.0509 0.166 0.166
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0042 0.0104 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0017 0.0022 0.0461
Plasmodium vivax SET domain protein, putative 0.003 0.0064 0.5113
Loa Loa (eye worm) hypothetical protein 0.003 0.0064 0.0064
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0064 0.0064
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0368 0.119 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0164 0.051 0.051
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0016 0.0018 0.0018
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.0657 0.0657
Leishmania major UDP-galactopyranose mutase 0.0042 0.0104 0.0505
Onchocerca volvulus 0.0017 0.0022 0.0024
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0098 0.0098
Onchocerca volvulus 0.0024 0.0046 0.0169
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0016 0.0018 0.0018
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0079 0.0348
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0024 0.0046 0.0046
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0509 0.166 0.166
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0017 0.0022 0.0022
Onchocerca volvulus 0.0509 0.166 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.0087 0.0087
Plasmodium falciparum protoporphyrinogen oxidase 0.0042 0.0104 1
Echinococcus granulosus Tolloid protein 1 0.0016 0.0018 0.0018
Loa Loa (eye worm) carboxylesterase 0.0509 0.166 0.166
Entamoeba histolytica hypothetical protein 0.0036 0.0083 0.5
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0098 0.0098
Echinococcus multilocularis fibrillin 1 0.0016 0.0018 0.0018
Loa Loa (eye worm) carboxylesterase 0.3014 1 1
Loa Loa (eye worm) hypothetical protein 0.0509 0.166 0.166
Mycobacterium ulcerans carboxylesterase, LipT 0.0509 0.166 0.8474
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.0032 0.0071 0.0071
Loa Loa (eye worm) carboxylesterase 0.0509 0.166 0.166
Toxoplasma gondii histone lysine-specific demethylase 0.0042 0.0104 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0017 0.0022 0.0022
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0042 0.0104 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0064 0.0064

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.7 uM Inhibition of human aPC ChEMBL. 16913694
IC50 (binding) = 1.7 uM Inhibition of human aPC ChEMBL. 16913694
IC50 (binding) = 100 uM Inhibition of human thrombin activity ChEMBL. 16913694
IC50 (binding) = 100 uM Inhibition of human thrombin activity ChEMBL. 16913694

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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