Detailed information for compound 1033948

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.878 | Formula: C22H19ClN6O2
  • H donors: 1 H acceptors: 5 LogP: 3.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(CC1)c1onc(n1)c1cnc2c(n1)cccc2)Nc1ccccc1Cl
  • InChi: 1S/C22H19ClN6O2/c23-15-5-1-2-6-16(15)26-22(30)29-11-9-14(10-12-29)21-27-20(28-31-21)19-13-24-17-7-3-4-8-18(17)25-19/h1-8,13-14H,9-12H2,(H,26,30)
  • InChiKey: DKAMVCYHAYUGFT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens smoothened, frizzled class receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis smoothened Get druggable targets OG5_134998 All targets in OG5_134998
Echinococcus granulosus smoothened Get druggable targets OG5_134998 All targets in OG5_134998
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134998 All targets in OG5_134998
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
Plasmodium vivax glutathione reductase, putative 0.0048 0.0801 1
Schistosoma mansoni glutamate receptor kainate 0.0024 0.0191 0.055
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0235 0.0195
Echinococcus multilocularis glutamate receptor 2 0.002 0.008 0.008
Echinococcus multilocularis glutamate receptor 2 0.0029 0.0308 0.0308
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0124 0.1156
Echinococcus granulosus glutamate receptor 2 0.002 0.008 0.008
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0039 0.0562 0.0562
Brugia malayi Glutamate receptor 1 precursor 0.0024 0.0191 0.0717
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0122 0.2671 0.2671
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.1067 0.1067
Plasmodium falciparum glutathione reductase 0.0048 0.0801 1
Toxoplasma gondii melibiase subfamily protein 0.0118 0.2562 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0801 0.0801
Schistosoma mansoni frizzled 0.0018 0.0045 0.013
Loa Loa (eye worm) glutamate receptor 2 0.0024 0.0191 0.015
Echinococcus granulosus glutamate NMDA receptor subunit 0.0024 0.0191 0.0191
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0124 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0039 0.0562 0.0562
Brugia malayi Melibiase family protein 0.0078 0.1567 0.5868
Echinococcus multilocularis neutral amino acid transporter A 0.0122 0.2671 0.2671
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.2562 0.7357
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1071 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.2371 0.8837
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0867 0.0844
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0122 0.2671 0.9957
Schistosoma mansoni ap endonuclease 0.0022 0.0124 0.0356
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1071 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0078 0.1567 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0124 0.0464
Toxoplasma gondii exonuclease III APE 0.0022 0.0124 0.0483
Echinococcus granulosus excitatory amino acid transporter 2 0.0122 0.2671 0.2671
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0801 1
Brugia malayi Thioredoxin reductase 0.0048 0.0801 0.2998
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0054 0.0947 0.0947
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0124 0.1547
Echinococcus multilocularis NMDA receptor 0.0039 0.0562 0.0562
Echinococcus granulosus neutral amino acid transporter A 0.0122 0.2671 0.2671
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.0801 0.2985
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0124 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.0122 0.2671 0.2671
Echinococcus granulosus glutamate receptor 2 0.0029 0.0308 0.0308
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.0801 0.0776
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.2562 0.7357
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0124 0.1307
Schistosoma mansoni glutamate receptor AMPA 0.0024 0.0191 0.055
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.1067 0.1067
Echinococcus multilocularis excitatory amino acid transporter 2 0.0122 0.2671 0.2671
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.2682 1
Echinococcus multilocularis frizzled 0.0018 0.0045 0.0045
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.1071 0.3994
Echinococcus multilocularis frizzled 4 0.0018 0.0045 0.0045
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1071 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.1071 0.4181
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0024 0.0191 0.0191
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.1067 0.1067
Echinococcus granulosus excitatory amino acid transporter 3 0.0122 0.2671 0.2671
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0801 0.0801
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0124 0.1547
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0124 0.0124
Schistosoma mansoni frizzled-like receptor 0.0018 0.0045 0.013
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.2371 0.8837
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0124 0.1156
Echinococcus granulosus frizzled 4 0.0018 0.0045 0.0045
Schistosoma mansoni glutamate receptor AMPA 0.0024 0.0191 0.055
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0118 0.2562 0.2562
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.1067 0.1067
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0054 0.0947 0.272
Schistosoma mansoni ap endonuclease 0.0022 0.0124 0.0356
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.2371 0.8837
Echinococcus granulosus sodium:dicarboxylate symporter 0.0122 0.2671 0.2671
Schistosoma mansoni hypothetical protein 0.0035 0.0458 0.1316
Chlamydia trachomatis glutamate symporter 0.0122 0.2671 1
Treponema pallidum glutamate/aspartate transporter 0.0054 0.0947 1
Leishmania major trypanothione reductase 0.0048 0.0801 0.7473
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0124 0.1547
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0122 0.2671 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1071 1
Echinococcus granulosus frizzled 0.0018 0.0045 0.0045
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0122 0.2671 0.7668
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0124 0.1547
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0039 0.0562 0.0562
Echinococcus granulosus neutral amino acid transporter 0.0122 0.2671 0.2671
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0124 0.0124
Echinococcus granulosus frizzled 0.0018 0.0045 0.0045
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0124 0.079
Schistosoma mansoni frizzled-like receptor 0.0018 0.0045 0.013
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0867 0.3247
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0018 0.0045 0.0169
Loa Loa (eye worm) glutamate receptor 1 0.0024 0.0191 0.015
Echinococcus multilocularis excitatory amino acid transporter 2 0.0122 0.2671 0.2671
Brugia malayi Glutamate receptor 2 precursor 0.0024 0.0191 0.0717
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1071 0.3076
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1071 0.1071
Schistosoma mansoni glutamate receptor NMDA 0.0029 0.0308 0.0885
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.2682 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0122 0.2671 0.2671
Echinococcus granulosus Excitatory amino acid transporter 0.0122 0.2671 0.2671
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0124 0.1547
Echinococcus multilocularis frizzled 0.0018 0.0045 0.0045
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0039 0.0562 0.0562
Echinococcus multilocularis neutral amino acid transporter A 0.0122 0.2671 0.2671
Loa Loa (eye worm) hypothetical protein 0.0078 0.1567 0.1563
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0118 0.2562 0.2562
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1071 0.3076
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0018 0.0045 0.0169
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0078 0.1567 0.45
Schistosoma mansoni glutamate receptor NMDA 0.0024 0.0191 0.055
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0078 0.1567 0.45
Loa Loa (eye worm) glutathione reductase 0.0048 0.0801 0.0776
Echinococcus multilocularis smoothened 0.041 1 1
Treponema pallidum glutamate transporter 0.0054 0.0947 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0054 0.0947 0.272
Schistosoma mansoni ATP-binding cassette transporter 0.0024 0.0191 0.055
Echinococcus granulosus neutral amino acid transporter A 0.0122 0.2671 0.2671
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0801 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.2371 0.8837
Echinococcus granulosus excitatory amino acid transporter 2 0.0122 0.2671 0.2671
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0867 0.3247
Brugia malayi Cytochrome P450 family protein 0.0026 0.0235 0.088
Loa Loa (eye worm) hypothetical protein 0.0035 0.0458 0.0424
Echinococcus multilocularis frizzled 5 0.0018 0.0045 0.0045
Echinococcus granulosus frizzled 5 0.0018 0.0045 0.0045
Schistosoma mansoni glutamate receptor kainate 0.0054 0.095 0.2728
Schistosoma mansoni glutamate receptor kainate 0.0054 0.095 0.2728
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0124 0.079
Mycobacterium tuberculosis Probable reductase 0.011 0.2371 0.8837
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.2562 0.7357
Loa Loa (eye worm) hypothetical protein 0.0402 0.9785 1
Chlamydia trachomatis neutral amino acid transporter 0.0054 0.0947 0.3547
Brugia malayi glutathione reductase 0.0048 0.0801 0.2998
Plasmodium falciparum thioredoxin reductase 0.0048 0.0801 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.2682 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.1071 0.1071
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0124 0.0464
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0029 0.0308 0.0308
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0122 0.2671 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.1067 0.1067
Echinococcus multilocularis excitatory amino acid transporter 3 0.0122 0.2671 0.2671
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0029 0.0308 0.0308
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0054 0.0947 0.0947
Echinococcus multilocularis frizzled 10 0.0018 0.0045 0.0045
Trypanosoma brucei trypanothione reductase 0.0048 0.0801 1
Echinococcus multilocularis glutamate receptor 2 0.0024 0.0191 0.0191
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0124 0.0462
Brugia malayi Excitatory amino acid transporter 0.0122 0.2671 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0118 0.2562 0.2562
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.2562 0.7357
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.2371 0.8837
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0458 0.1717
Loa Loa (eye worm) hypothetical protein 0.0051 0.0867 0.0844
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0122 0.2671 0.2671
Loa Loa (eye worm) excitatory amino acid transporter 0.0122 0.2671 0.2696
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.1067 0.1067
Echinococcus granulosus Excitatory amino acid transporter 0.0122 0.2671 0.2671
Toxoplasma gondii thioredoxin reductase 0.0048 0.0801 0.3125
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0124 0.0081
Echinococcus multilocularis neutral amino acid transporter A 0.0122 0.2671 0.2671
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.2682 1
Echinococcus granulosus frizzled 0.0018 0.0045 0.0045

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1100 nM Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis ChEMBL. 21803580

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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