Detailed information for compound 278805

Basic information

Technical information
  • TDR Targets ID: 278805
  • Name: ethyl 7-fluoro-4-(4-fluorophenyl)-1,3-dihydro pyrrolo[3,4-b]indole-2-carboxylate
  • MW: 342.339 | Formula: C19H16F2N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1Cc2c(C1)n(c1c2cc(F)cc1)c1ccc(cc1)F
  • InChi: 1S/C19H16F2N2O2/c1-2-25-19(24)22-10-16-15-9-13(21)5-8-17(15)23(18(16)11-22)14-6-3-12(20)4-7-14/h3-9H,2,10-11H2,1H3
  • InChiKey: JZKXHUGBKHTPCL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylic acid ethyl ester

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
Echinococcus multilocularis mitogen activated protein kinase 14 0.775 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0064 0.001 1
Plasmodium falciparum LCCL domain-containing protein 0.0057 0 0.5
Brugia malayi Cytochrome P450 family protein 0.009 0.0044 0.0034
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0064 0.001 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0064 0.001 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0064 0.001 1
Loa Loa (eye worm) hypothetical protein 0.3809 0.4878 0.4878
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0064 0.001 1
Schistosoma mansoni tyrosine kinase 0.0769 0.0926 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0064 0.001 1
Loa Loa (eye worm) cytochrome P450 0.0064 0.001 0.001
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0738 0.0885 0.0885
Echinococcus granulosus mitogen activated protein kinase 14 0.775 1 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0064 0.001 1
Echinococcus multilocularis protein tyrosine kinase 0.0769 0.0926 0.0926
Brugia malayi Cytochrome P450 family protein 0.009 0.0044 0.0034
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0738 0.0885 0.9559
Brugia malayi Protein kinase domain containing protein 0.0462 0.0526 0.0517
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.009 0.0044 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0064 0.001 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0064 0.001 1
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.009 0.0044 0.0034
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.775 1 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0064 0.001 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0057 0 0.5
Echinococcus granulosus discoidin domain receptor 0.0451 0.0513 0.0513
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0064 0.001 0.002
Leishmania major cytochrome p450-like protein 0.009 0.0044 0.0034
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Toxoplasma gondii hypothetical protein 0.3809 0.4878 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0738 0.0885 0.0885
Echinococcus granulosus cytochrome P450 2K1 0.0064 0.001 0.001
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0405 0.0453 0.0453
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0064 0.001 1
Brugia malayi Cytochrome P450 family protein 0.0237 0.0234 0.0224
Plasmodium vivax LCCL domain-containing protein 0.0057 0 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0057 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3809 0.4878 0.4878
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0064 0.001 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0064 0.001 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.775 1 1
Schistosoma mansoni hypothetical protein 0.0064 0.001 0.0105
Echinococcus multilocularis mitogen activated protein kinase 11 0.775 1 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.775 1 1
Loa Loa (eye worm) hypothetical protein 0.0451 0.0513 0.0513
Loa Loa (eye worm) hypothetical protein 0.3809 0.4878 0.4878
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0064 0.001 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.775 1 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.3809 0.4878 0.4878
Loa Loa (eye worm) cytochrome P450 family protein 0.009 0.0044 0.0044
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0064 0.001 1
Plasmodium vivax LCCL domain-containing protein 0.0057 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0064 0.001 1
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0057 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.775 1 1
Trypanosoma cruzi cytochrome P450, putative 0.009 0.0044 0.0034
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.009 0.0044 0.0044
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.775 1 1
Echinococcus granulosus c-Jun N-terminal kinases 0.0738 0.0885 0.0885
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.009 0.0044 0.0044
Loa Loa (eye worm) TK/DDR protein kinase 0.0405 0.0453 0.0453
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0064 0.001 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0064 0.001 1
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0064 0.001 1
Trypanosoma cruzi cytochrome P450, putative 0.009 0.0044 0.0034
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Echinococcus granulosus protein tyrosine kinase 0.0769 0.0926 0.0926
Plasmodium falciparum LCCL domain-containing protein 0.0057 0 0.5
Loa Loa (eye worm) TK/FAK protein kinase 0.0778 0.0938 0.0938
Trichomonas vaginalis hypothetical protein 0.0057 0 0.5
Onchocerca volvulus 0.0462 0.0526 1
Echinococcus granulosus mitogen activated protein kinase 11 0.775 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0064 0.001 1
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5
Brugia malayi Stress-activated protein kinase jnk-1 0.0738 0.0885 0.0876
Echinococcus multilocularis mitogen activated protein kinase 11 0.775 1 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0064 0.001 1
Brugia malayi Protein kinase domain containing protein 0.0778 0.0938 0.0929
Mycobacterium leprae putative cytochrome p450 0.0064 0.001 1
Schistosoma mansoni cytochrome P450 0.0064 0.001 0.0105
Echinococcus multilocularis 0.0064 0.001 0.001
Loa Loa (eye worm) cytochrome P450 family protein 0.0237 0.0234 0.0234
Trichomonas vaginalis conserved hypothetical protein 0.0057 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) NT 0 mg kg-1 Antipsychotic activity was assessed by ability to antagonize the stereotypy induced in rats by d-amphetamine (5mg/kg, ip) after 24 h; Not Tested. ChEMBL. 6104734
ED50 (functional) > 32 mg kg-1 Antipsychotic activity was assessed by ability to antagonize the stereotypy induced in rats by d-amphetamine (5mg/kg, ip) after 1 h ChEMBL. 6104734
ED50 (functional) > 32 mg kg-1 Antipsychotic activity was assessed by ability to antagonize the stereotypy induced in rats by d-amphetamine (5mg/kg, ip) after 5 h ChEMBL. 6104734

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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