Detailed information for compound 1046914

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.404 | Formula: C21H21F4N3O2
  • H donors: 1 H acceptors: 2 LogP: 5.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/c1ccc(nc1)Oc1c(F)c(F)cc(c1F)F)\N1CCC2C(C1)CCCC2
  • InChi: 1S/C21H21F4N3O2/c22-15-9-16(23)19(25)20(18(15)24)30-17-6-5-13(10-26-17)21(27-29)28-8-7-12-3-1-2-4-14(12)11-28/h5-6,9-10,12,14,29H,1-4,7-8,11H2/b27-21-
  • InChiKey: OUQKSVWWSOHZFE-MEFGMAGPSA-N  


Substructure search Similarity search

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
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0433 0.3151
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.1374 0.1822
Onchocerca volvulus 0.0229 0.467 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0433 0.0761
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.1374 1
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0413 0.0149
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0433 0.0433
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0251 0.0251
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.004 0.0514 0.109
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.004 0.0514 0.0514
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.004 0.0514 0.0905
Leishmania major hypothetical protein, conserved 0.0231 0.4718 1
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.1009 0.2139
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0433 0.0433
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0413 0.0726
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0777 0.1011
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0238 0.1732
Entamoeba histolytica hypothetical protein 0.0035 0.0412 0.8018
Leishmania major cathepsin L-like protease 0.0062 0.1009 0.2139
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0413 0.0875
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0231 0.4718 1
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0413 0.0149
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0433 0.0918
Brugia malayi beta-lactamase family protein 0.0035 0.0413 0.0413
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0413 0.0726
Entamoeba histolytica hypothetical protein 0.0035 0.0412 0.8018
Onchocerca volvulus 0.0035 0.0413 0.0884
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.1374 1
Brugia malayi Inositol-1 0.0036 0.0433 0.0433
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0413 0.0726
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.004 0.0514 0.0905
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0413 0.0726
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0275 0.0483
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.004 0.0514 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.1374 0.2416
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0413 0.0413
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.004 0.0514 0.0514
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0413 0.0149
Trichomonas vaginalis set domain proteins, putative 0.0229 0.467 0.8212
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0238 0.1732
Brugia malayi Pre-SET motif family protein 0.0029 0.0275 0.0275
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.1374 0.1374
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0514 0.0905
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.406 0.406
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0433 0.0038
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0433 0.0761
Brugia malayi glutaminase DH11.1 0.0275 0.5687 0.5687
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Schistosoma mansoni hypothetical protein 0.0035 0.0412 0.0725
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0413 0.0413
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.1374 0.1822
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.004 0.0514 0.0514
Loa Loa (eye worm) hypothetical protein 0.0035 0.0413 0.0413
Schistosoma mansoni inositol monophosphatase 0.0036 0.0433 0.0761
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0777 0.0777
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.1075 0.2279
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0777 0.0777
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.1374 0.1374
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0412 0.0725
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.004 0.0514 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0433 0.0918
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.004 0.0514 0.109
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.035 0.0985
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0412 0.0412
Echinococcus multilocularis ubiquitin specific protease 41 0.004 0.0514 0.0514
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0275 0.2
Loa Loa (eye worm) beta-lactamase 0.0035 0.0413 0.0413
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.1374 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0057 0.089 0.1887
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0412 0.0412
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0413 0.0149
Trypanosoma cruzi major cysteine proteinase, putative 0.0049 0.0716 0.1518
Schistosoma mansoni inositol monophosphatase 0.0036 0.0433 0.0761
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0413 0.0726
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0413 0.0726
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0275 0.0275
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0777 0.4744
Brugia malayi beta-lactamase 0.0035 0.0413 0.0413
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.1075 0.1075
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0413 0.0149
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.4574 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0433 0.0046
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0275 0.0483
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.1374 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0514 0.0905
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.1009 0.2139
Leishmania major hypothetical protein, conserved 0.0035 0.0413 0.0875
Loa Loa (eye worm) hypothetical protein 0.0035 0.0413 0.0413
Mycobacterium tuberculosis Conserved protein 0.0035 0.0413 0.0149
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0433 0.0918
Brugia malayi beta-lactamase family protein 0.0035 0.0413 0.0413
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.1374 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0413 0.0875
Mycobacterium leprae Probable lipase LipE 0.0035 0.0413 0.154
Loa Loa (eye worm) hypothetical protein 0.0079 0.1374 0.1374
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0275 0.0275
Echinococcus granulosus ubiquitin specific protease 41 0.004 0.0514 0.0514
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.1075 0.1075
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0433 0.0761
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0777 0.1011
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.1075 0.7825
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0096 0.1754 0.1754
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.1009 0.2139
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0275 0.0275
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1075 0.1256
Schistosoma mansoni hypothetical protein 0.0167 0.3316 0.5832
Entamoeba histolytica hypothetical protein 0.0035 0.0412 0.8018
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0413 0.3006
Echinococcus multilocularis survival motor neuron protein 1 0.0471 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.1374 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Schistosoma mansoni hypothetical protein 0.0096 0.1754 0.3084
Echinococcus multilocularis geminin 0.0167 0.3316 0.3316
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1075 0.1256
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0413 0.0726
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0413 0.0149
Onchocerca volvulus 0.0035 0.0413 0.0884
Mycobacterium ulcerans glutaminase 0.0275 0.5687 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0413 0.0413
Entamoeba histolytica hypothetical protein 0.0035 0.0412 0.8018
Toxoplasma gondii hypothetical protein 0.0027 0.0238 0.1732
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0413 0.0413
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Trypanosoma cruzi cruzipain precursor, putative 0.0062 0.1009 0.2139
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Leishmania major cathepsin L-like protease 0.0062 0.1009 0.2139
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1075 0.1891
Loa Loa (eye worm) hypothetical protein 0.0035 0.0413 0.0413
Loa Loa (eye worm) hypothetical protein 0.0035 0.0413 0.0413
Onchocerca volvulus 0.0096 0.1754 0.3755
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.004 0.0514 0.109
Loa Loa (eye worm) hypothetical protein 0.0029 0.0275 0.0275
Brugia malayi hypothetical protein 0.0035 0.0412 0.0412
Onchocerca volvulus 0.0035 0.0413 0.0884
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.004 0.0514 0.0236
Loa Loa (eye worm) hypothetical protein 0.0035 0.0413 0.0413
Echinococcus granulosus geminin 0.0167 0.3316 0.3316
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0514 0.0905
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.1075 0.1717
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0413 0.0149
Mycobacterium tuberculosis Conserved protein 0.0035 0.0413 0.0149
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.1374 1
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0231 0.4718 1
Schistosoma mansoni hypothetical protein 0.0167 0.3316 0.5832
Onchocerca volvulus 0.0029 0.0275 0.0588
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.1374 0.5
Schistosoma mansoni glutaminase 0.0275 0.5687 1
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1075 0.1891
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.004 0.0514 0.0514
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0433 0.8417
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.1009 0.1384
Toxoplasma gondii ABC1 family protein 0.0035 0.0413 0.3006
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.1374 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0275 0.0483
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.004 0.0514 0.0514
Echinococcus granulosus survival motor neuron protein 1 0.0471 1 1
Schistosoma mansoni survival motor neuron protein 0.0096 0.1754 0.3084
Loa Loa (eye worm) hypothetical protein 0.004 0.0514 0.0514
Brugia malayi Probable ClpP-like protease 0.0079 0.1374 0.1374
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1075 0.1256
Trichomonas vaginalis glutaminase, putative 0.0275 0.5687 1
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Leishmania major cathepsin L-like protease 0.0062 0.1009 0.2139
Loa Loa (eye worm) glutaminase 2 0.0275 0.5687 0.5687
Plasmodium vivax SET domain protein, putative 0.0029 0.0275 0.2
Trichomonas vaginalis esterase, putative 0.0035 0.0413 0.0726
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0413 0.0413
Mycobacterium tuberculosis Conserved protein 0.0035 0.0413 0.0149
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0413 0.154
Loa Loa (eye worm) inositol-1 0.0036 0.0433 0.0433
Loa Loa (eye worm) glutaminase 0.0275 0.5687 0.5687
Brugia malayi Pre-SET motif family protein 0.0201 0.406 0.406
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0275 0.0483

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 8 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 ChEMBL. No reference

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

No literature references available for this target.

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