Detailed information for compound 927562

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.218 | Formula: C15H17FIN3O
  • H donors: 1 H acceptors: 2 LogP: 1.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@@H]1C[C@@H](CN1C(=O)C[C@@H](Cc1ccc(cc1)I)N)F
  • InChi: 1S/C15H17FIN3O/c16-11-6-14(8-18)20(9-11)15(21)7-13(19)5-10-1-3-12(17)4-2-10/h1-4,11,13-14H,5-7,9,19H2/t11-,13+,14-/m0/s1
  • InChiKey: FWANBQMVYZYPCT-YUTCNCBUSA-N  


Substructure search Similarity search

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 dipeptidyl-peptidase 9 Starlite/ChEMBL References
Homo sapiens fibroblast activation protein, alpha Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 4 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 8 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 7 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni family S28 unassigned peptidase (S28 family) Get druggable targets OG5_139351 All targets in OG5_139351
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma japonicum ko:K08656 dipeptidyl-peptidase 9, putative Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania braziliensis dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania donovani serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
Trypanosoma brucei serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Leishmania mexicana dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Leishmania infantum dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma japonicum ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative Get druggable targets OG5_139351 All targets in OG5_139351
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma brucei gambiense dipeptidyl-peptidase 8-like serine protease Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus granulosus Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis Dipeptidyl peptidase 9 fibroblast activation protein, alpha 735 aa 597 aa 24.5 %
Trypanosoma cruzi serine carboxypeptidase S28, putative dipeptidyl-peptidase 7 492 aa 471 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lysosomal alpha glucosidase 0.0164 0.2211 0.2211
Brugia malayi prolyl oligopeptidase family protein 0.0066 0.0292 0.0173
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0559 1 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0103 0.1013 0.1013
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.0121 0.0121
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.0533 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0416 0.7176 0.7142
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.015 0.0029
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0533 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.0533 0.0418
Echinococcus granulosus acylamino acid releasing enzyme 0.0066 0.0292 0.0292
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0066 0.0292 0.0173
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.1013 0.0903
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0533 0.057
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.0121 0.0121
Echinococcus granulosus prolyl endopeptidase 0.0066 0.0292 0.0292
Echinococcus granulosus caspase 2 0.0059 0.0151 0.0151
Loa Loa (eye worm) prolyl oligopeptidase 0.0559 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0416 0.7176 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.2211 0.2211
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0066 0.0292 0.0242
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.1013 0.0903
Toxoplasma gondii melibiase subfamily protein 0.0103 0.1013 0.1702
Brugia malayi Melibiase family protein 0.0069 0.0337 0.0219
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0559 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0066 0.0292 0.0173
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.015 0.015
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0066 0.0292 0.4147
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.0337 0.0219
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.0533 0.0533
Onchocerca volvulus Prolyl endopeptidase homolog 0.0066 0.0292 0.0143
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0456 0.7976 0.7952
Loa Loa (eye worm) hypothetical protein 0.0066 0.0292 0.0249
Brugia malayi Glycosyl hydrolases family 31 protein 0.0164 0.2211 0.2115
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0281 0.4528 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0066 0.0292 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0416 0.7176 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0069 0.0337 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.015 0.015
Schistosoma mansoni alpha-glucosidase 0.0141 0.1761 0.1661
Giardia lamblia Alanyl dipeptidyl peptidase 0.0066 0.0292 0.5
Brugia malayi Cell death protein 3 precursor 0.0059 0.0151 0.0031
Entamoeba histolytica prolyl oligopeptidase family protein 0.0066 0.0292 0.5
Schistosoma mansoni alpha-glucosidase 0.0141 0.1761 0.1661
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.015 0.015
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0066 0.0292 0.5474
Echinococcus multilocularis prolyl endopeptidase 0.0066 0.0292 0.0292
Onchocerca volvulus 0.0095 0.0851 0.071
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0456 0.7976 0.7976
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0416 0.7176 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0337 0.0294
Loa Loa (eye worm) hypothetical protein 0.0059 0.0151 0.0107
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0233 0.357 0.3542
Giardia lamblia Alanyl dipeptidyl peptidase 0.0066 0.0292 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.0337 0.0219
Echinococcus multilocularis caspase 2 0.0059 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0201 0.294 0.2909
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0066 0.0292 0.5
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0103 0.1013 0.1013
Brugia malayi jmjC domain containing protein 0.0059 0.015 0.0029
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0058 0.0121 0.0342
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.3539 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0066 0.0292 0.0242
Schistosoma mansoni caspase-7 (C14 family) 0.0059 0.0151 0.0031
Loa Loa (eye worm) hypothetical protein 0.0079 0.0533 0.0491
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0416 0.7176 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0066 0.0292 0.0173
Brugia malayi Probable ClpP-like protease 0.0079 0.0533 0.0418
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0416 0.7176 0.7142
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0533 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.0533 1
Leishmania major oligopeptidase b 0.0066 0.0292 0.0242
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.015 0.0029
Brugia malayi follicle stimulating hormone receptor 0.0233 0.357 0.3492
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0416 0.7176 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0164 0.2211 0.2176
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0559 1 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.3221 0.3191
Loa Loa (eye worm) prolyl oligopeptidase 0.0066 0.0292 0.0249
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0533 0.057
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.0533 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0066 0.0292 0.0173
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.015 0.015
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.1013 0.0903
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0103 0.1013 0.1013
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0416 0.7176 0.7176
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.2211 0.2211
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0533 0.5
Echinococcus multilocularis acylamino acid releasing enzyme 0.0066 0.0292 0.0292
Echinococcus granulosus Dipeptidyl peptidase 9 0.0416 0.7176 0.7176
Brugia malayi prolyl oligopeptidase family protein 0.0066 0.0292 0.0173
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0066 0.0292 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.0533 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.0533 1
Schistosoma mansoni jumonji domain containing protein 0.0059 0.015 0.0029
Entamoeba histolytica prolyl oligopeptidase family protein 0.0066 0.0292 0.5
Mycobacterium tuberculosis Probable peptidase 0.0066 0.0292 0.0825
Loa Loa (eye worm) hypothetical protein 0.0066 0.0292 0.0249
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0456 0.7976 0.7976
Brugia malayi jmjC domain containing protein 0.0059 0.015 0.0029
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.0533 0.0533
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0066 0.0292 0.0173
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0559 1 1
Brugia malayi hypothetical protein 0.0215 0.3221 0.3139
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.1013 0.0903
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.015 0.0106
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0066 0.0292 0.0825
Entamoeba histolytica hypothetical protein, conserved 0.0066 0.0292 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0533 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 uM Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay ChEMBL. 25164763
IC50 (binding) = 0.43 uM Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay ChEMBL. 25164763
IC50 (binding) = 0.64 uM Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay ChEMBL. 25164763
IC50 (binding) = 2.73 uM Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay ChEMBL. 25164763
IC50 (binding) = 9.55 uM Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay ChEMBL. 25164763

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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