Detailed information for compound 1177018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.884 | Formula: C19H25ClFN5O5
  • H donors: 4 H acceptors: 6 LogP: -0.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H](N)C)N[C@H]1CCN(C1)c1nc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O.Cl.O
  • InChi: 1S/C19H22FN5O4.ClH.H2O/c1-9(21)18(27)22-10-4-5-24(7-10)17-14(20)6-12-15(26)13(19(28)29)8-25(11-2-3-11)16(12)23-17;;/h6,8-11H,2-5,7,21H2,1H3,(H,22,27)(H,28,29);1H;1H2/t9-,10-;;/m0../s1
  • InChiKey: LNTCADHKUPSKLY-BZDVOYDHSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Trypanosoma brucei trypanothione reductase 0.0105 0.261 0.5066
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0149 0.5152 1
Entamoeba histolytica cysteine proteinase, putative 0.0149 0.5152 1
Entamoeba histolytica cysteine proteinase, putative 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Leishmania major cathepsin L-like protease 0.0149 0.5152 1
Leishmania major cysteine peptidase A (CPA) 0.0149 0.5152 1
Brugia malayi Papain family cysteine protease containing protein 0.0077 0.0976 0.1895
Loa Loa (eye worm) cysteine protease 0.0149 0.5152 1
Loa Loa (eye worm) fibroinase 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0149 0.5152 1
Brugia malayi glutathione reductase 0.0105 0.261 0.5066
Brugia malayi Cathepsin L-like precursor 0.0149 0.5152 1
Schistosoma mansoni cathepsin F (C01 family) 0.01 0.2305 0.2305
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0149 0.5152 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Schistosoma mansoni cathepsin F (C01 family) 0.0149 0.5152 0.5152
Onchocerca volvulus 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0077 0.0976 0.1895
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0149 0.5152 1
Onchocerca volvulus Cathepsin F homolog 0.0149 0.5152 1
Brugia malayi Cathepsin L-like precursor 0.01 0.2305 0.4474
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0149 0.5152 1
Echinococcus multilocularis cathepsin L 0.0077 0.0976 0.1895
Trypanosoma cruzi cysteine proteinase, putative 0.0077 0.0976 0.1895
Plasmodium vivax vivapain-1 0.0077 0.0976 0.1895
Plasmodium vivax vivapain-3 0.0077 0.0976 0.1895
Plasmodium falciparum cysteine proteinase falcipain 3 0.0149 0.5152 1
Leishmania major cathepsin L-like protease 0.0149 0.5152 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Plasmodium vivax vivapain-2 0.0149 0.5152 1
Onchocerca volvulus 0.0149 0.5152 1
Trypanosoma cruzi cysteine peptidase, putative 0.0149 0.5152 1
Trypanosoma cruzi cruzipain precursor, putative 0.0149 0.5152 1
Echinococcus granulosus cathepsin L 0.0077 0.0976 0.1895
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0149 0.5152 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0105 0.261 0.5066
Trypanosoma cruzi trypanothione reductase, putative 0.0105 0.261 0.5066
Echinococcus multilocularis cathepsin L cysteine protease 0.0149 0.5152 1
Leishmania major trypanothione reductase 0.0105 0.261 0.5066
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Trypanosoma cruzi cysteine peptidase, putative 0.0149 0.5152 1
Brugia malayi Cathepsin L-like precursor 0.0149 0.5152 1
Onchocerca volvulus 0.0149 0.5152 1
Brugia malayi Cathepsin L-like precursor 0.01 0.2305 0.4474
Brugia malayi cathepsin L-like precursor 0.01 0.2305 0.4474
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.2305 0.4474
Leishmania major cathepsin L-like protease 0.0149 0.5152 1
Leishmania major cathepsin L-like protease 0.0149 0.5152 1
Leishmania major cathepsin L-like protease 0.0149 0.5152 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0077 0.0976 0.0976
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0976 0.1895
Echinococcus granulosus cysteine protease 0.0077 0.0976 0.1895
Echinococcus granulosus cathepsin l1 0.0149 0.5152 1
Trypanosoma cruzi cysteine proteinase, putative 0.0077 0.0976 0.1895
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0105 0.261 1
Echinococcus multilocularis cysteine protease 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.0976 0.1895
Onchocerca volvulus 0.0149 0.5152 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0077 0.0976 0.0976
Entamoeba histolytica cysteine proteinase, putative 0.01 0.2305 0.3182
Plasmodium falciparum glutathione reductase 0.0105 0.261 0.5066
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Echinococcus granulosus cathepsin l1 0.01 0.2305 0.4474
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0077 0.0976 0.1895
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0149 0.5152 1
Onchocerca volvulus 0.0149 0.5152 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0976 0.1895
Plasmodium vivax vivapain-2 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.2305 0.4474
Echinococcus granulosus cathepsin l cysteine peptidase 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0149 0.5152 1
Loa Loa (eye worm) ctsf protein 0.0149 0.5152 1
Brugia malayi Cathepsin L-like precursor 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Toxoplasma gondii cathepsin CPL 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Brugia malayi Thioredoxin reductase 0.0105 0.261 0.5066
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0077 0.0976 0.0976
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Brugia malayi Cathepsin L-like precursor 0.0149 0.5152 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Schistosoma mansoni cathepsin F (C01 family) 0.0149 0.5152 0.5152
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Entamoeba histolytica cysteine protease, putative 0.0149 0.5152 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.01 0.2305 0.4474
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0149 0.5152 1
Brugia malayi Papain family cysteine protease containing protein 0.0077 0.0976 0.1895
Echinococcus granulosus cathepsin L cysteine proteinase 0.0149 0.5152 1
Plasmodium vivax unspecified product 0.0077 0.0976 0.1895
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Plasmodium vivax glutathione reductase, putative 0.0105 0.261 0.5066
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Onchocerca volvulus Cathepsin L homolog 0.0149 0.5152 1
Leishmania major cathepsin L-like protease 0.0149 0.5152 1
Trypanosoma cruzi cysteine peptidase, putative 0.0149 0.5152 1
Loa Loa (eye worm) glutathione reductase 0.0105 0.261 0.107
Echinococcus multilocularis cysteine protease 0.0149 0.5152 1
Leishmania major cathepsin L-like protease 0.0149 0.5152 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0105 0.261 0.5066
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0149 0.5152 1
Trypanosoma cruzi cysteine peptidase, putative 0.0149 0.5152 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0149 0.5152 1
Brugia malayi Cathepsin L-like precursor 0.0149 0.5152 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0149 0.5152 1
Brugia malayi Papain family cysteine protease containing protein 0.0149 0.5152 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0149 0.5152 1
Trypanosoma cruzi cysteine peptidase, putative 0.0077 0.0976 0.1895
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0149 0.5152 1
Echinococcus granulosus cathepsin L cysteine protease 0.0077 0.0976 0.1895
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Loa Loa (eye worm) thioredoxin reductase 0.0105 0.261 0.107
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0077 0.0976 0.1895
Plasmodium vivax thioredoxin reductase, putative 0.0105 0.261 0.5066
Leishmania major cathepsin L-like protease 0.0149 0.5152 1
Brugia malayi Cathepsin L-like precursor 0.0149 0.5152 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.01 0.2305 0.4474
Toxoplasma gondii thioredoxin reductase 0.0105 0.261 0.5066
Onchocerca volvulus 0.0149 0.5152 1
Onchocerca volvulus Cathepsin L homolog 0.0149 0.5152 1
Trypanosoma cruzi cysteine protease, putative 0.0077 0.0976 0.1895
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.5152 1
Onchocerca volvulus 0.0149 0.5152 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0149 0.5152 1
Plasmodium falciparum thioredoxin reductase 0.0105 0.261 0.5066

Activities

Activity type Activity value Assay description Source Reference
Cleavage (functional) = 5 ug ml-1 In vitro concentration inhibiting DNA gyrase induced cleavage in E. coli H560. ChEMBL. 1366133
MIC (functional) = 0.8 ug ml-1 In vitro antibacterial activity against gram negative E. coli Vogel. ChEMBL. 1366133
PD50 (functional) = 0.4 mg kg-1 In vivo potency against acute systemic infection in mouse caused by E. coli vogel on subcutaneous injection. ChEMBL. 1366133
PD50 (functional) = 1.3 mg kg-1 In vivo potency against acute systemic infection in mouse caused by E. coli Vogel on oral administration by gavage. ChEMBL. 1366133
PD50 (functional) = 2 mg kg-1 In vivo potency of the compound against acute systemic infection in mouse caused by P. aeruginosa. UI-18. on subcutaneous injection. ChEMBL. 1366133
PD50 (functional) = 3 mg kg-1 In vivo potency of the compound against acute systemic infection in mouse caused by P. aeruginosa UI-18 on oral administration by gavage. ChEMBL. 1366133
PD50 (functional) = 10 mg kg-1 In vivo potency against acute systemic infection in mouse caused by S. pyogenes C-203 on subcutaneous injection ChEMBL. 1366133
PD50 (functional) = 22 mg kg-1 In vivo potency against acute systemic infection in mouse caused by S. pyogenes C-203 on oral administration by gavage ChEMBL. 1366133

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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