Detailed information for compound 1132491

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.391 | Formula: C16H17N3OS
  • H donors: 2 H acceptors: 2 LogP: 2.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccs1)N
  • InChi: 1S/C16H17N3OS/c17-11-13(9-12-5-2-1-3-6-12)19-16(20)15(18)10-14-7-4-8-21-14/h1-8,13,15H,9-10,18H2,(H,19,20)/t13-,15-/m0/s1
  • InChiKey: RIPMAEFOLLJUOL-ZFWWWQNUSA-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 cathepsin C Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium berghei dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium hominis preprocathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
Babesia bovis preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum ko:K01275 cathepsin C [EC3.4.14.1], putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium falciparum dipeptidyl aminopeptidase 1 Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium falciparum dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum Cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii cathepsin CPC1 Get druggable targets OG5_130494 All targets in OG5_130494
Babesia bovis cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Neospora caninum hypothetical protein Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii cathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Giardia lamblia Dipeptidyl-peptidase I precursor Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium parvum preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii Homo sapiens P3ECSL-related Get druggable targets OG5_130494 All targets in OG5_130494

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax dipeptidyl aminopeptidase 3, putative cathepsin C 141 aa 152 aa 22.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.0799 0.0799
Schistosoma mansoni hypothetical protein 0.0041 0.042 0.0494
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0277 0.0277
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0036 0.0128
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.0469
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0513 0.1798
Echinococcus granulosus microtubule associated protein 2 0.0691 0.8497 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0277 0.0971
Toxoplasma gondii exonuclease III APE 0.0018 0.0143 0.0514
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.1157 0.1362
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0482 0.0482
Toxoplasma gondii preprocathepsin c precursor, putative 0.023 0.2773 1
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0087 0.0999 0.3601
Schistosoma mansoni ap endonuclease 0.0018 0.0143 0.0168
Schistosoma mansoni hypothetical protein 0.0041 0.042 0.0494
Brugia malayi Pre-SET motif family protein 0.0029 0.0277 0.0971
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0277 0.0326
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0143 0.6843
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0482 0.0568
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0036 0.2517
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0036 0.0128
Schistosoma mansoni topbp1 0.001 0.0036 0.0042
Plasmodium vivax SET domain protein, putative 0.0029 0.0277 0.0999
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0126
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.023 0.2773 1
Onchocerca volvulus 0.0029 0.0277 0.099
Brugia malayi hypothetical protein 0.0237 0.2855 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0277 0.0326
Entamoeba histolytica hypothetical protein 0.0071 0.0799 0.7023
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.073
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0143 0.0514
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.023 0.2773 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.0469
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.073
Loa Loa (eye worm) hypothetical protein 0.0052 0.0557 0.1952
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0036 0.0128
Brugia malayi hypothetical protein 0.001 0.0036 0.0126
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0134 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.073
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.0036 0.0128
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.2449 0.8579
Schistosoma mansoni topbp1 0.001 0.0036 0.0042
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0482 0.0568
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0482 0.0568
Brugia malayi hypothetical protein 0.001 0.0036 0.0126
Toxoplasma gondii ATPase, AAA family protein 0.001 0.0036 0.0129
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0277 0.0326
Brugia malayi CHE-14 protein 0.0042 0.0439 0.1538
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.073
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.0036 0.0126
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0036 0.0128
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0134 0.0482
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.0469
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0143 0.0499
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0143 0.0509
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0208 0.183
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0277 0.0326
Loa Loa (eye worm) hypothetical protein 0.0237 0.2855 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.0469
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0126
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Echinococcus granulosus nibrin 0.001 0.0036 0.0042
Brugia malayi DKFZp564C0469 protein 0.001 0.0036 0.0126
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0087 0.0999 0.3601
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0087 0.0999 0.3517
Schistosoma mansoni microtubule-associated protein tau 0.0691 0.8497 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0482 0.169
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0143 0.0143
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.023 0.2773 1
Onchocerca volvulus 0.0048 0.0513 0.1834
Toxoplasma gondii cathepsin CPC2 0.0087 0.0999 0.3601
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0439 0.0517
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0439 0.1568
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0087 0.0999 0.3517
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.023 0.2773 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0482 0.169
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Entamoeba histolytica hypothetical protein 0.0071 0.0799 0.7023
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.073
Echinococcus multilocularis nibrin 0.001 0.0036 0.0036
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0208 0.183
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0208 1
Echinococcus granulosus replication factor c subunit 1 0.001 0.0036 0.0042
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0134 0.6421
Echinococcus granulosus expressed conserved protein 0.0093 0.1064 0.1252
Schistosoma mansoni patched 1 0.0042 0.0439 0.0517
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0126
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.0036 0.0042
Schistosoma mansoni DNA ligase IV 0.001 0.0036 0.0042
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0143 1
Entamoeba histolytica hypothetical protein 0.001 0.0036 0.0315
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0208 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.0208 1
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.2855 0.336
Echinococcus multilocularis protein dispatched 1 0.0048 0.0513 0.0513
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.2855 0.2855
Schistosoma mansoni ap endonuclease 0.0018 0.0143 0.0168
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0277 0.0277
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0143 1
Trypanosoma cruzi FHA domain containing protein, putative 0.001 0.0036 0.2517
Giardia lamblia Dipeptidyl-peptidase I precursor 0.023 0.2773 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0143 0.039
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0143 0.0509
Schistosoma mansoni hypothetical protein 0.0048 0.0513 0.0604
Brugia malayi topoisomerase 0.001 0.0036 0.0126
Echinococcus multilocularis microtubule associated protein 2 0.0691 0.8497 0.8497
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.001 0.0036 0.1722
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0482 0.0482
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0134 0.6421
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0143 0.1253
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0143 0.0514
Brugia malayi Niemann-Pick C1 protein precursor 0.0099 0.1138 0.3986
Giardia lamblia Encystation-specific protease 0.0087 0.0999 0.3517
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.0469
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.0036 0.2517
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0143 0.6843
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0208 1
Echinococcus granulosus Niemann Pick C1 protein 0.0099 0.1138 0.1339
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0439 0.0439
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.073
Onchocerca volvulus 0.0024 0.0208 0.0744
Echinococcus multilocularis Niemann Pick C1 protein 0.0141 0.1664 0.1664
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0208 1
Brugia malayi Pre-SET motif family protein 0.0204 0.2449 0.8579
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0482 0.0568
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0143 0.6843
Echinococcus multilocularis Niemann Pick C1 protein 0.0099 0.1138 0.1138
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.0799 0.0941
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0143 1
Entamoeba histolytica hypothetical protein 0.0071 0.0799 0.7023
Trichomonas vaginalis set domain proteins, putative 0.0232 0.2799 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0126
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0036 0.0128
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0208 0.183
Toxoplasma gondii cathepsin CPC1 0.023 0.2773 1
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.0036 0.2517
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0143 0.0499
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0126
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0277 0.0999
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0126
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.0036 0.0126
Echinococcus multilocularis replication factor c subunit 1 0.001 0.0036 0.0036
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.001 0.0036 0.0129
Echinococcus granulosus Niemann Pick C1 protein 0.0141 0.1664 0.1958
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0439 0.1538
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0143 0.0168
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0036 0.0128
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1538
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0208 1
Plasmodium vivax replication factor C subunit 1, putative 0.001 0.0036 0.0129
Loa Loa (eye worm) hypothetical protein 0.0099 0.1138 0.3986
Schistosoma mansoni hypothetical protein 0.0041 0.042 0.0494
Schistosoma mansoni hypothetical protein 0.0041 0.042 0.0494
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0439 0.0517
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0099 0.1138 1
Entamoeba histolytica hypothetical protein 0.0071 0.0799 0.7023
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0143 1
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0.0036 0.1722
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0277 0.0326
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0.0036 0.0129
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0208 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.0513 0.0604
Onchocerca volvulus 0.0232 0.2799 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.023 0.2773 0.3264
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0482 0.0568
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0264 0.031
Brugia malayi hypothetical protein 0.0071 0.0799 0.28
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0036 0.2517
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Echinococcus multilocularis expressed conserved protein 0.0093 0.1064 0.1064
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.0036 0.0315
Onchocerca volvulus 0.001 0.0036 0.0128
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0143 0.1688 0.603
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0208 1
Schistosoma mansoni hypothetical protein 0.0071 0.0799 0.0941
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0143 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0208 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.0799 0.0941
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.0036 0.0128
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0036 0.0128
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0134 0.0482
Echinococcus multilocularis protein patched 0.0042 0.0439 0.0439
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.0036 0.0128

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.9 nM Inhibition of human recombinant cathepsin C ChEMBL. 19665376

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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