Detailed information for compound 605983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.842 | Formula: C21H18ClF3N4O
  • H donors: 2 H acceptors: 2 LogP: 5.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C1Nc2c(cnn2C(C1)C(F)(F)F)C(=O)Nc1ccc(cc1)Cl
  • InChi: 1S/C21H18ClF3N4O/c1-12-2-4-13(5-3-12)17-10-18(21(23,24)25)29-19(28-17)16(11-26-29)20(30)27-15-8-6-14(22)7-9-15/h2-9,11,17-18,28H,10H2,1H3,(H,27,30)
  • InChiKey: KBBWNUBRZHPWHK-UHFFFAOYSA-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
Schistosoma mansoni tar DNA-binding protein 0.0134 0.4033 0.3917
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.1 0.0824
Brugia malayi beta-lactamase family protein 0.0036 0.0474 0.0399
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0474 0.5
Schistosoma mansoni hypothetical protein 0.005 0.1 0.0824
Brugia malayi Calcitonin receptor-like protein seb-1 0.0159 0.4936 0.6704
Entamoeba histolytica hypothetical protein 0.0038 0.0558 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0474 0.5
Schistosoma mansoni hypothetical protein 0.005 0.1 0.0824
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0474 0.0288
Loa Loa (eye worm) hypothetical protein 0.0036 0.0474 0.0288
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0159 0.4936 0.6704
Plasmodium falciparum importin beta, putative 0.0028 0.0192 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.2519 0.3288
Loa Loa (eye worm) hypothetical protein 0.0036 0.0474 0.0288
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0339 0.015
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2519 0.2372
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0474 0.0288
Brugia malayi TAR-binding protein 0.0134 0.4033 0.5428
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2519 0.2372
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0474 1
Mycobacterium ulcerans hypothetical protein 0.0036 0.0474 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0339 0.015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2519 0.2372
Brugia malayi beta-lactamase 0.0036 0.0474 0.0399
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0224 0.7269 0.7216
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0474 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0474 1
Trichomonas vaginalis set domain proteins, putative 0.0255 0.8387 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.4033 0.3917
Schistosoma mansoni hypothetical protein 0.0038 0.0558 0.0374
Leishmania major hypothetical protein, conserved 0.0036 0.0474 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.4033 0.3917
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0474 0.0288
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2519 0.2372
Brugia malayi beta-lactamase family protein 0.0036 0.0474 0.0399
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0558 0.0374
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2519 0.2372
Schistosoma mansoni hypothetical protein 0.005 0.1 0.0824
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0474 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0474 0.0288
Brugia malayi hypothetical protein 0.0038 0.0558 0.0518
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.1 0.0824
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.1 0.1142
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0474 0.0565
Loa Loa (eye worm) RNA binding protein 0.0134 0.4033 0.3917
Schistosoma mansoni tar DNA-binding protein 0.0134 0.4033 0.3917
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0339 0.015
Onchocerca volvulus 0.0036 0.0474 0.0169
Loa Loa (eye worm) hypothetical protein 0.0036 0.0474 0.0288
Loa Loa (eye worm) hypothetical protein 0.0109 0.3114 0.298
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0339 0.015
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0474 1
Onchocerca volvulus 0.0255 0.8387 1
Schistosoma mansoni hypothetical protein 0.005 0.1 0.0824
Echinococcus multilocularis GPCR, family 2 0.005 0.1 0.0824
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0474 0.0565
Brugia malayi Pre-SET motif family protein 0.0032 0.0339 0.0207
Schistosoma mansoni tar DNA-binding protein 0.0134 0.4033 0.3917
Loa Loa (eye worm) hypothetical protein 0.0036 0.0474 0.0288
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.1 0.0824
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.1 0.0824
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0558 0.0374
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0339 0.015
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0474 0.0288
Onchocerca volvulus 0.0036 0.0474 0.0169
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.1 0.0824
Brugia malayi RNA, U transporter 1 0.008 0.2061 0.2641
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0296 0.0106
Trichomonas vaginalis esterase, putative 0.0036 0.0474 0.0565
Loa Loa (eye worm) beta-lactamase 0.0036 0.0474 0.0288
Loa Loa (eye worm) TAR-binding protein 0.0134 0.4033 0.3917
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0159 0.4936 0.4837
Entamoeba histolytica hypothetical protein 0.0038 0.0558 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0474 0.0565
Schistosoma mansoni hypothetical protein 0.0299 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0474 0.0288
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0299 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0474 0.0288
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.7459 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0339 0.015
Toxoplasma gondii ABC1 family protein 0.0036 0.0474 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0474 0.5
Brugia malayi RNA binding protein 0.0134 0.4033 0.5428
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0339 0.015
Schistosoma mansoni hypothetical protein 0.0109 0.3114 0.298
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0474 0.0565
Brugia malayi Pre-SET motif family protein 0.0224 0.7269 1
Echinococcus granulosus GPCR family 2 0.005 0.1 0.0824
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0474 0.0399
Echinococcus multilocularis tar DNA binding protein 0.0134 0.4033 0.3917
Brugia malayi Latrophilin receptor protein 2 0.005 0.1 0.1142
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0339 0.5197
Brugia malayi latrophilin 2 splice variant baaae 0.0109 0.3114 0.4129
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0474 0.0565
Mycobacterium ulcerans beta-lactamase 0.0036 0.0474 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.0558 1
Echinococcus multilocularis snurportin 1 0.0299 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2519 0.2372
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.4033 0.5428
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.2519 0.2372
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2519 0.2372
Echinococcus granulosus tar DNA binding protein 0.0134 0.4033 0.3917
Loa Loa (eye worm) hypothetical protein 0.005 0.1 0.0824
Plasmodium vivax SET domain protein, putative 0.0032 0.0339 0.5197
Loa Loa (eye worm) hypothetical protein 0.0159 0.4936 0.4837
Onchocerca volvulus 0.0036 0.0474 0.0169
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0558 0.0374
Mycobacterium leprae Probable lipase LipE 0.0036 0.0474 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.0558 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0339 0.015
Schistosoma mansoni tar DNA-binding protein 0.0134 0.4033 0.3917

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) = 94.97 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 = 94.97 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 2.869 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 2.869 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 3.44 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 3.44 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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