Detailed information for compound 1097799

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.787 | Formula: C18H15ClF2N4O3
  • H donors: 2 H acceptors: 4 LogP: 3.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(F)c(c(c1)c1ccc(c(c1)F)CNC(=O)N(O)C)c1noc(n1)C
  • InChi: 1S/C18H15ClF2N4O3/c1-9-23-17(24-28-9)16-13(6-12(19)7-15(16)21)10-3-4-11(14(20)5-10)8-22-18(26)25(2)27/h3-7,27H,8H2,1-2H3,(H,22,26)
  • InChiKey: HPKLHKDVODDHRV-UHFFFAOYSA-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 bradykinin receptor B1 Starlite/ChEMBL References

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
Echinococcus multilocularis Niemann Pick C1 protein 0.0098 0.0629 0.0494
Schistosoma mansoni hypothetical protein 0.0041 0.0179 0.0045
Echinococcus granulosus xaa Pro dipeptidase 0.0138 0.0938 0.0807
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0098 0.0629 0.6534
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0808 0.6177 0.6122
Echinococcus multilocularis xaa Pro dipeptidase 0.0138 0.0938 0.0807
Echinococcus multilocularis methionine aminopeptidase, type I 0.0138 0.0938 0.0807
Loa Loa (eye worm) hypothetical protein 0.0138 0.0938 0.0938
Echinococcus granulosus Niemann Pick C1 protein 0.0098 0.0629 0.0494
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Onchocerca volvulus FACT complex subunit SPT16 homolog 0.0138 0.0938 1
Plasmodium falciparum FACT complex subunit SPT16, putative 0.0138 0.0938 0.0938
Toxoplasma gondii hypothetical protein 0.0208 0.1486 0.0605
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.1089 0.8377 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1296 1 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.1296 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0208 0.1486 0.0605
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0047 0.0056
Entamoeba histolytica Xaa-Pro dipeptidase, putative 0.0138 0.0938 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.0641 0.0605
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0138 0.0938 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0629 0.0629
Trypanosoma brucei methionine aminopeptidase, putative 0.1296 1 1
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0138 0.0938 0.1119
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0047 0.0056
Brugia malayi initiation factor 2-associated protein. 0.0138 0.0938 0.0895
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0138 0.0938 0.0895
Giardia lamblia Methionine aminopeptidase 0.0138 0.0938 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.1089 0.8377 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0047 0.0047
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Giardia lamblia Xaa-Pro dipeptidase 0.0138 0.0938 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Brugia malayi metallopeptidase family M24 containing protein 0.0138 0.0938 0.0895
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.1296 1 1
Brugia malayi CHE-14 protein 0.0042 0.0191 0.0145
Entamoeba histolytica hypothetical protein 0.0036 0.0142 0.1073
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1089 0.8377 0.8353
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.1089 0.8377 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.1296 1 1
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0138 0.0938 0.0966
Mycobacterium ulcerans hypothetical protein 0.0024 0.0047 0.0056
Loa Loa (eye worm) DNA-binding protein 0.0138 0.0938 0.0938
Plasmodium vivax methionine aminopeptidase 1a, putative 0.1089 0.8377 0.8377
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0047 0.0056
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1089 0.8377 1
Trypanosoma brucei hypothetical protein, conserved 0.0208 0.1486 0.0605
Loa Loa (eye worm) hypothetical protein 0.0024 0.0047 0.0047
Entamoeba histolytica hypothetical protein 0.0036 0.0142 0.1073
Plasmodium vivax FACT complex subunit SPT16, putative 0.0138 0.0938 0.0938
Echinococcus granulosus methionine aminopeptidase type I 0.0138 0.0938 0.0807
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0138 0.0938 0.0895
Mycobacterium ulcerans methionine aminopeptidase MapB 0.1089 0.8377 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0047 0.0056
Echinococcus multilocularis expressed conserved protein 0.0092 0.0582 0.0446
Leishmania major hypothetical protein, conserved 0.0208 0.1486 0.1446
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Echinococcus granulosus xaa pro aminopeptidase 0.0138 0.0938 0.0807
Mycobacterium tuberculosis Dipeptidase PepE 0.0138 0.0938 0.1119
Echinococcus multilocularis Niemann Pick C1 protein 0.014 0.0958 0.0827
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.1089 0.8377 1
Leishmania major transcription factor-like protein 0.0138 0.0938 0.0895
Toxoplasma gondii methionine aminopeptidase 0.1296 1 1
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0138 0.0938 0.0966
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0138 0.0938 0.0807
Echinococcus multilocularis protein patched 0.0042 0.0191 0.005
Echinococcus granulosus Proliferation associated protein 2G4 0.0138 0.0938 0.0807
Echinococcus granulosus expressed conserved protein 0.0092 0.0582 0.0446
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0138 0.0938 0.0895
Entamoeba histolytica peptidase, putative 0.0138 0.0938 1
Trypanosoma cruzi hypothetical protein, conserved 0.0208 0.1486 0.0605
Leishmania major aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24 0.0138 0.0938 0.0895
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.1089 0.8377 1
Plasmodium vivax methionine aminopeptidase 1c, putative 0.0138 0.0938 0.0938
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0138 0.0938 0.1119
Schistosoma mansoni peptidase 0.0138 0.0938 0.0966
Echinococcus multilocularis xaa pro aminopeptidase 0.0138 0.0938 0.0807
Mycobacterium ulcerans dipeptidase 0.0138 0.0938 0.1119
Echinococcus multilocularis Proliferation associated protein 2G4 0.0138 0.0938 0.0807
Echinococcus multilocularis protein dispatched 1 0.0048 0.0238 0.0097
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0191 0.005
Loa Loa (eye worm) hypothetical protein 0.0052 0.0265 0.0265
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0138 0.0938 0.0966
Entamoeba histolytica hypothetical protein 0.0036 0.0142 0.1073
Plasmodium falciparum methionine aminopeptidase 2 0.0138 0.0938 0.0938
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Leishmania major methionine aminopeptidase 2, putative 0.0138 0.0938 0.0895
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0047 0.0056
Giardia lamblia Xaa-Pro dipeptidase 0.0138 0.0938 0.5
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.1089 0.8377 0.8377
Mycobacterium ulcerans methionine aminopeptidase 0.1089 0.8377 1
Chlamydia trachomatis aminopeptidase P 0.0138 0.0938 0.1119
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1296 1 1
Onchocerca volvulus Dipeptidase C homolog 0.0138 0.0938 1
Echinococcus granulosus Niemann Pick C1 protein 0.014 0.0958 0.0827
Mycobacterium ulcerans dipeptidase PepE 0.0138 0.0938 0.1119
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0047 0.0056
Toxoplasma gondii methionine aminopeptidase 0.1089 0.8377 0.8209
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0191 0.005
Echinococcus granulosus methionyl aminopeptidase 2 0.0138 0.0938 0.0807
Treponema pallidum methionine aminopeptidase (map) 0.1089 0.8377 1
Mycobacterium ulcerans aminopeptidase 0.0138 0.0938 0.1119
Echinococcus granulosus FACT complex subunit SPT16 0.0138 0.0938 0.0807
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0047 0.0056
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0138 0.0938 0.0966
Entamoeba histolytica hypothetical protein 0.0036 0.0142 0.1073
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.1296 1 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.1089 0.8377 0.8209
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.1296 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.0138 0.0938 0.0938
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0138 0.0938 0.0895
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1089 0.8377 1
Schistosoma mansoni patched 1 0.0042 0.0191 0.0059
Brugia malayi metallopeptidase family M24 containing protein 0.0138 0.0938 0.0895
Chlamydia trachomatis methionine aminopeptidase 0.1089 0.8377 1
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0191 0.005
Plasmodium falciparum aminopeptidase P 0.0138 0.0938 0.0938
Schistosoma mansoni hypothetical protein 0.0041 0.0179 0.0045
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0138 0.0938 0.0807
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0138 0.0938 0.0966
Echinococcus multilocularis FACT complex subunit SPT16 0.0138 0.0938 0.0807
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0047 0.0056
Plasmodium falciparum proliferation-associated protein 2g4, putative 0.0138 0.0938 0.0938
Loa Loa (eye worm) hypothetical protein 0.0138 0.0938 0.0938
Plasmodium vivax peptidase, putative 0.0138 0.0938 0.0938
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0191 0.0191
Schistosoma mansoni hypothetical protein 0.0041 0.0179 0.0045
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0138 0.0938 0.0966
Echinococcus granulosus xaa Pro dipeptidase 0.0138 0.0938 0.0807
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0138 0.0938 0.0966
Plasmodium vivax methionine aminopeptidase 2, putative 0.0138 0.0938 0.0938
Brugia malayi hypothetical protein 0.0036 0.0142 0.0096
Plasmodium falciparum HP12 protein homolog, putative 0.0208 0.1486 0.1486
Plasmodium falciparum methionine aminopeptidase 1c, putative 0.0138 0.0938 0.0938
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0138 0.0938 0.0938
Loa Loa (eye worm) hypothetical protein 0.0042 0.0191 0.0191
Brugia malayi Niemann-Pick C1 protein precursor 0.0098 0.0629 0.0585
Entamoeba histolytica methionine aminopeptidase, putative 0.0138 0.0938 1
Brugia malayi DNA-binding protein, 42 kDa containing protein 0.0138 0.0938 0.0895
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.1296 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Loa Loa (eye worm) methionine aminopeptidase type I 0.1296 1 1
Entamoeba histolytica aminopeptidase, putative 0.0138 0.0938 1
Echinococcus multilocularis xaa Pro dipeptidase 0.0138 0.0938 0.0807
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0138 0.0938 0.107
Entamoeba histolytica hypothetical protein, conserved 0.0138 0.0938 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.0138 0.0938 0.0807
Brugia malayi metallopeptidase family M24 containing protein 0.0138 0.0938 0.0895
Loa Loa (eye worm) hypothetical protein 0.0138 0.0938 0.0938
Onchocerca volvulus 0.0138 0.0938 1
Schistosoma mansoni hypothetical protein 0.0041 0.0179 0.0045
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0138 0.0938 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0047 0.0047
Plasmodium vivax proliferation-associated protein 2g4, putative 0.0138 0.0938 0.0938
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0047 0.0056
Plasmodium vivax hypothetical protein, conserved 0.0208 0.1486 0.1486
Leishmania major hypothetical protein, conserved 0.0138 0.0938 0.0895
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1296 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 32 nM Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization ChEMBL. 20036120

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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