Detailed information for compound 1185905

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.406 | Formula: C23H18FN3O3
  • H donors: 3 H acceptors: 3 LogP: 4.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)Nc1c(nc2c(c1O)cccc2)c1ccc(cc1)F
  • InChi: 1S/C23H18FN3O3/c1-30-19-9-5-4-8-18(19)26-23(29)27-21-20(14-10-12-15(24)13-11-14)25-17-7-3-2-6-16(17)22(21)28/h2-13H,1H3,(H,25,28)(H2,26,27,29)
  • InChiKey: NBUMBMPIVLTBAT-UHFFFAOYSA-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
Toxoplasma gondii Erv1 / Alr family protein 0.0034 0.0189 0.2365
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0484 0.5942 1
Echinococcus multilocularis protein dispatched 1 0.0051 0.0406 0.0383
Loa Loa (eye worm) hypothetical protein 0.0076 0.0724 0.193
Giardia lamblia PHD finger protein 15 0.0029 0.0123 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0724 0.193
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.0897 0.1565
Echinococcus multilocularis neuropeptide receptor A26 0.0458 0.5605 0.5595
Loa Loa (eye worm) hypothetical protein 0.0049 0.0387 0.1001
Echinococcus multilocularis sterol regulatory element binding protein 0.0045 0.0325 0.0302
Brugia malayi mbt repeat family protein 0.0047 0.0358 0.1113
Brugia malayi beta-lactamase family protein 0.0076 0.0724 0.2252
Loa Loa (eye worm) hepatopoietin HPO2 0.0034 0.0189 0.0456
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.0897 0.0876
Schistosoma mansoni hypothetical protein 0.0029 0.0123 0.0307
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.0358 0.0599
Echinococcus granulosus geminin 0.0334 0.4017 0.7155
Mycobacterium ulcerans glutaminase 0.0271 0.3213 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1667 0.4532
Loa Loa (eye worm) hypothetical protein 0.0076 0.0724 0.193
Loa Loa (eye worm) glutaminase 0.0271 0.3213 0.8798
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.0516 0.1357
Schistosoma mansoni patched 1 0.0045 0.0325 0.081
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0897 0.2233
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.007 0.2818
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.012 0.1376
Onchocerca volvulus 0.0047 0.0358 0.1518
Loa Loa (eye worm) hypothetical protein 0.0025 0.007 0.0129
Leishmania major hypothetical protein, conserved 0.0025 0.007 0.0666
Leishmania major importin beta-1 subunit, putative 0.0023 0.0051 0.039
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0051 0.0086
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0897 0.2233
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0034 0.0189 0.2365
Schistosoma mansoni hypothetical protein 0.0043 0.0305 0.0759
Echinococcus granulosus tar DNA binding protein 0.0258 0.3056 0.5433
Brugia malayi RNA recognition motif domain containing protein 0.0258 0.3056 0.9511
Plasmodium vivax importin-beta 2, putative 0.0029 0.012 0.1376
Schistosoma mansoni hypothetical protein 0.0305 0.3649 0.9084
Schistosoma mansoni transcription factor LCR-F1 0.0073 0.0688 0.1713
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.007 0.0666
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.012 0.1376
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.1337 0.3621
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0268 0.0245
Echinococcus granulosus metabotropic glutamate receptor 2 0.0033 0.0176 0.0273
Brugia malayi RNA binding protein 0.0258 0.3056 0.9511
Brugia malayi CHE-14 protein 0.0045 0.0325 0.1012
Mycobacterium leprae conserved hypothetical protein 0.0076 0.0724 0.5
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0123 0.1427
Loa Loa (eye worm) hypothetical protein 0.0076 0.0724 0.193
Entamoeba histolytica hypothetical protein 0.0073 0.0688 0.6268
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.0897 0.2792
Echinococcus granulosus neuropeptide receptor A26 0.0458 0.5605 1
Toxoplasma gondii Erv1 / Alr family protein 0.0034 0.0189 0.2365
Plasmodium falciparum importin beta, putative 0.0029 0.012 0.5819
Schistosoma mansoni jumonji domain containing protein 0.0075 0.0714 0.1776
Schistosoma mansoni hypothetical protein 0.0073 0.0688 0.1713
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.0325 0.0832
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.007 0.0666
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.0358 0.0599
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3056 0.7608
Brugia malayi hypothetical protein 0.0025 0.007 0.0219
Brugia malayi PHD-finger family protein 0.0029 0.0123 0.0384
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0201 0.0178
Echinococcus multilocularis importin subunit beta 1 0.0029 0.012 0.0097
Brugia malayi glutaminase DH11.1 0.0271 0.3213 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.0897 0.2409
Leishmania major hypothetical protein, conserved 0.0076 0.0724 1
Brugia malayi mbt repeat family protein 0.0047 0.0358 0.1113
Echinococcus granulosus jumonji domain containing protein 0.004 0.0268 0.0437
Trichomonas vaginalis penicillin-binding protein, putative 0.0076 0.0724 0.2194
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.0441 0.1098
Echinococcus multilocularis beta LACTamase domain containing family member 0.0076 0.0724 0.0702
Loa Loa (eye worm) hypothetical protein 0.0055 0.0454 0.1186
Echinococcus multilocularis Niemann Pick C1 protein 0.0104 0.1084 0.1063
Onchocerca volvulus 0.0076 0.0724 0.3888
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0201 0.05
Loa Loa (eye worm) hypothetical protein 0.0029 0.0123 0.0275
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.0358 0.0335
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3056 0.7608
Loa Loa (eye worm) MBCTL1 0.0054 0.0441 0.1152
Trichomonas vaginalis esterase, putative 0.0076 0.0724 0.2194
Plasmodium vivax hypothetical protein, conserved 0.0076 0.0724 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.007 0.0666
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0076 0.0724 0.1801
Schistosoma mansoni importin beta-1 0.0029 0.012 0.0299
Loa Loa (eye worm) glutaminase 2 0.0271 0.3213 0.8798
Echinococcus multilocularis snurportin 1 0.0305 0.3649 0.3634
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0024 0.0074
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0051 0.039
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0034 0.0189 0.2365
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.0441 0.0748
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.007 0.0666
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0033 0.0176 0.0153
Echinococcus multilocularis neuropeptide s receptor 0.0458 0.5605 0.5595
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.0441 0.0419
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0104 0.1084 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0374 0.0965
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0076 0.0724 0.1801
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.0962 0.168
Echinococcus granulosus snurportin 1 0.0305 0.3649 0.6496
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.0897 0.1565
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0186 0.213 0.2111
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0034 0.0189 0.2365
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.0724 1
Echinococcus granulosus Protein patched homolog 1 0.0045 0.0325 0.0541
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0036 0.021 0.0654
Brugia malayi Importin beta-1 subunit 0.0029 0.012 0.0373
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0123 0.1427
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0201 0.0318
Loa Loa (eye worm) beta-lactamase 0.0076 0.0724 0.193
Loa Loa (eye worm) RNA binding protein 0.0258 0.3056 0.8364
Echinococcus multilocularis peregrin 0.0029 0.0123 0.01
Echinococcus granulosus sterol regulatory element binding protein 0.0045 0.0325 0.0541
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.007 0.2818
Schistosoma mansoni ran 0.0021 0.0024 0.0059
Schistosoma mansoni hypothetical protein 0.0334 0.4017 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0201 0.05
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0076 0.0724 0.2252
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0358 0.0891
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.0441 0.1373
Loa Loa (eye worm) hypothetical protein 0.0076 0.0724 0.193
Loa Loa (eye worm) hypothetical protein 0.0045 0.0325 0.0832
Brugia malayi MH2 domain containing protein 0.0124 0.1337 0.4159
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.0441 0.0419
Toxoplasma gondii ABC1 family protein 0.0076 0.0724 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.007 0.0666
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0051 0.0086
Entamoeba histolytica hypothetical protein 0.0023 0.0051 0.0258
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.012 0.1376
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0106 0.1104 0.2749
Echinococcus granulosus Niemann Pick C1 protein 0.0149 0.1654 0.2921
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0048 0.0374 0.0351
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0034 0.0189 0.0297
Brugia malayi Augmenter of liver regeneration 0.0034 0.0189 0.0589
Onchocerca volvulus 0.0076 0.0724 0.3888
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0045 0.0326 0.0812
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.0724 1
Brugia malayi jmjC domain containing protein 0.0094 0.0962 0.2992
Schistosoma mansoni metabotropic glutamate receptor 0.0033 0.0176 0.0438
Entamoeba histolytica hypothetical protein 0.0073 0.0688 0.6268
Schistosoma mansoni glutaminase 0.0271 0.3213 0.7999
Trichomonas vaginalis glutaminase, putative 0.0271 0.3213 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.0441 0.0748
Echinococcus multilocularis protein patched 0.0045 0.0325 0.0302
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0186 0.213 0.3774
Leishmania major hypothetical protein, conserved 0.0034 0.0189 0.2365
Loa Loa (eye worm) hypothetical protein 0.0029 0.012 0.0266
Loa Loa (eye worm) hypothetical protein 0.0076 0.0724 0.193
Echinococcus multilocularis Niemann Pick C1 protein 0.0149 0.1654 0.1634
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0358 0.0922
Echinococcus multilocularis geminin 0.0334 0.4017 0.4003
Echinococcus multilocularis expressed conserved protein 0.0098 0.1003 0.0982
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3056 0.7608
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3056 0.7608
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0051 0.0086
Echinococcus granulosus metabotropic glutamate receptor 5 0.0048 0.0374 0.0627
Brugia malayi beta-lactamase 0.0076 0.0724 0.2252
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0034 0.0189 0.2365
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0073 0.0688 0.1191
Brugia malayi RNA, U transporter 1 0.0081 0.0792 0.2466
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0258 0.3056 0.8364
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0123 0.01
Schistosoma mansoni hypothetical protein 0.0334 0.4017 1
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0123 0.0275
Brugia malayi jmjC domain containing protein 0.0035 0.0201 0.0625
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0123 0.0307
Loa Loa (eye worm) glutamate receptor 0.0039 0.0257 0.0645
Echinococcus granulosus neuropeptide s receptor 0.0458 0.5605 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0201 0.0489
Trypanosoma brucei hypothetical protein, conserved 0.0076 0.0724 1
Onchocerca volvulus 0.0076 0.0724 0.3888
Echinococcus multilocularis tar DNA binding protein 0.0258 0.3056 0.304
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0034 0.0189 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0076 0.0724 0.1254
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0358 0.0891
Loa Loa (eye worm) TAR-binding protein 0.0258 0.3056 0.8364
Onchocerca volvulus 0.015 0.1667 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0123 0.1427
Trichomonas vaginalis penicillin-binding protein, putative 0.0076 0.0724 0.2194
Schistosoma mansoni hypothetical protein 0.0043 0.0305 0.0759
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0897 0.2233
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.0724 0.2194
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0034 0.0189 0.0166
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.0358 0.1518
Entamoeba histolytica hypothetical protein 0.0073 0.0688 0.6268
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0305 0.3649 1
Echinococcus granulosus peregrin 0.0029 0.0123 0.0179
Schistosoma mansoni hypothetical protein 0.0043 0.0305 0.0759
Brugia malayi hypothetical protein 0.015 0.1667 0.5187
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0034 0.0189 0.2365
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.0724 0.2194
Echinococcus granulosus importin subunit beta 1 0.0029 0.012 0.0173
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.2924
Echinococcus granulosus Niemann Pick C1 protein 0.0104 0.1084 0.1899
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0076 0.0724 0.193
Brugia malayi beta-lactamase family protein 0.0076 0.0724 0.2252
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.0724 0.2194
Brugia malayi Metabotropic glutamate receptor precursor. 0.0039 0.0257 0.0801
Loa Loa (eye worm) hypothetical protein 0.0047 0.0358 0.0922
Schistosoma mansoni tar DNA-binding protein 0.0258 0.3056 0.7608
Brugia malayi hypothetical protein 0.0073 0.0688 0.2142
Brugia malayi Niemann-Pick C1 protein precursor 0.0104 0.1084 0.3373
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.1337 0.3621
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0358 0.0891
Mycobacterium leprae Probable lipase LipE 0.0076 0.0724 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.0358 0.0335
Entamoeba histolytica hypothetical protein 0.0073 0.0688 0.6268
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.0962 0.094
Plasmodium falciparum phd finger protein, putative 0.0029 0.0123 0.6034
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.0897 0.0876
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0073 0.0688 0.0666
Brugia malayi Bromodomain containing protein 0.0029 0.0123 0.0384
Brugia malayi TAR-binding protein 0.0258 0.3056 0.9511
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0325 0.0946
Schistosoma mansoni ran 0.0021 0.0024 0.0059
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0123 0.0179
Echinococcus granulosus expressed conserved protein 0.0098 0.1003 0.1755
Loa Loa (eye worm) hypothetical protein 0.0054 0.0441 0.1152
Schistosoma mansoni hypothetical protein 0.0043 0.0305 0.0759
Schistosoma mansoni hypothetical protein 0.0287 0.3419 0.851

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 99 % Antitubercular activity against Mycobacterium tuberculosis H37Rv at MIC after 24 hrs by broth microdilution method ChEMBL. 20034708
IZ (functional) = 21 mm Antimicrobial activity against Escherichia coli ATTC 25923 at MIC after 3 to 4 days by disc diffusion method ChEMBL. 20034708
MIC (functional) = 1 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 24 hrs by broth microdilution method ChEMBL. 20034708
MIC (functional) = 6.25 ug ml-1 Antimicrobial activity against Escherichia coli ATTC 25923 after 16 to 18 hrs by serial dilution method ChEMBL. 20034708

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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