Detailed information for compound 926653

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.516 | Formula: C24H26N8O
  • H donors: 2 H acceptors: 4 LogP: 3.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1c(/C=N/Nc2nc3ccccc3nc2O)c(nn1c1ccccc1)C
  • InChi: 1S/C24H26N8O/c1-17-19(16-25-28-22-23(33)27-21-11-7-6-10-20(21)26-22)24(31-14-12-30(2)13-15-31)32(29-17)18-8-4-3-5-9-18/h3-11,16H,12-15H2,1-2H3,(H,26,28)(H,27,33)/b25-16+
  • InChiKey: UEVINHQDOKZMCM-PCLIKHOPSA-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
Ovis aries Cyclooxygenase-2 Starlite/ChEMBL References

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
Onchocerca volvulus 0.0048 0.0096 0.0371
Echinococcus granulosus caspase 3 0.1638 0.7294 0.7283
Loa Loa (eye worm) hypothetical protein 0.0598 0.2586 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0048 0.0096 0.0371
Mycobacterium leprae conserved hypothetical protein 0.004 0.0062 1
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0043 0.0165
Schistosoma mansoni caspase-7 (C14 family) 0.2236 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0062 0.002
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0598 0.2586 1
Brugia malayi beta-lactamase family protein 0.004 0.0062 0.024
Trypanosoma cruzi metacaspase, putative 0.0598 0.2586 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0062 0.0596
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0096 0.0371
Trypanosoma cruzi metacaspase 5, putative 0.0598 0.2586 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0043 0.0165
Brugia malayi beta-lactamase family protein 0.004 0.0062 0.024
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.0483 0.1868
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.02 0.0774
Onchocerca volvulus 0.0048 0.0096 0.0371
Brugia malayi hypothetical protein 0.0036 0.0045 0.0172
Brugia malayi Cell death protein 3 precursor 0.0598 0.2586 1
Plasmodium falciparum metacaspase 1 0.0598 0.2586 1
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0096 0.0371
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0257 0.1041 1
Plasmodium vivax ataxin-2 like protein, putative 0.0056 0.0135 0.0288
Loa Loa (eye worm) hypothetical protein 0.004 0.0062 0.024
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0598 0.2586 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0598 0.2586 1
Echinococcus granulosus tumor protein p63 0.0768 0.3356 0.3328
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.2236 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0598 0.2586 1
Trichomonas vaginalis conserved hypothetical protein 0.0598 0.2586 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0062 0.024
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Plasmodium falciparum metacaspase-like protein 0.0598 0.2586 1
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0096 0.0371
Mycobacterium ulcerans glutaminase 0.0305 0.126 1
Trypanosoma cruzi metacaspase, putative 0.0598 0.2586 1
Trypanosoma brucei metacaspase MCA3 0.0598 0.2586 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.02 0.0158
Echinococcus multilocularis caspase 2 0.0598 0.2586 0.2554
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0598 0.2586 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Onchocerca volvulus Peroxidase homolog 0.0048 0.0096 0.0371
Loa Loa (eye worm) hypothetical protein 0.004 0.0062 0.024
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0598 0.2586 1
Loa Loa (eye worm) RNA binding protein 0.0071 0.02 0.0774
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0598 0.2586 1
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0062 0.0596
Trypanosoma cruzi PAB1-binding protein , putative 0.0056 0.0135 0.0288
Schistosoma mansoni tar DNA-binding protein 0.0071 0.02 0.0158
Onchocerca volvulus Peroxidasin homolog 0.0048 0.0096 0.0371
Schistosoma mansoni cellular tumor antigen P53 0.0112 0.0389 0.0348
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0113 0.0393 0.152
Schistosoma mansoni microtubule-associated protein tau 0.077 0.3364 0.3335
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0062 0.002
Onchocerca volvulus 0.0112 0.0389 0.1505
Brugia malayi beta-lactamase 0.004 0.0062 0.024
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0598 0.2586 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0062 0.024
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.02 0.0774
Brugia malayi hypothetical protein 0.0048 0.0096 0.0371
Mycobacterium ulcerans lipase LipD 0.004 0.0062 0.0493
Plasmodium vivax hypothetical protein, conserved 0.0598 0.2586 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0062 0.0596
Loa Loa (eye worm) hypothetical protein 0.0036 0.0043 0.0165
Trichomonas vaginalis conserved hypothetical protein 0.0598 0.2586 1
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0062 0.0493
Loa Loa (eye worm) hypothetical protein 0.004 0.0062 0.024
Echinococcus granulosus microtubule associated protein 2 0.077 0.3364 0.3335
Onchocerca volvulus Peroxidasin homolog 0.0048 0.0096 0.0371
Trypanosoma cruzi metacaspase, putative 0.0598 0.2586 1
Trypanosoma brucei metacaspase 0.0598 0.2586 1
Schistosoma mansoni glutaminase 0.0305 0.126 0.1223
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0062 0.024
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.0483 0.1868
Brugia malayi MH2 domain containing protein 0.0133 0.0483 0.1868
Trypanosoma brucei PAB1-binding protein , putative 0.0056 0.0135 0.0288
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0062 0.0596
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0062 0.0596
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0598 0.2586 1
Echinococcus multilocularis caspase 0.2236 1 1
Loa Loa (eye worm) glutaminase 2 0.0305 0.126 0.4873
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Schistosoma mansoni tar DNA-binding protein 0.0071 0.02 0.0158
Schistosoma mansoni peroxidasin 0.0048 0.0096 0.0054
Echinococcus multilocularis caspase 8 0.0598 0.2586 0.2554
Loa Loa (eye worm) hypothetical protein 0.004 0.0062 0.024
Trypanosoma brucei Metacaspase-4 0.0598 0.2586 1
Trichomonas vaginalis conserved hypothetical protein 0.0598 0.2586 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0062 0.024
Loa Loa (eye worm) hypothetical protein 0.0598 0.2586 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0043 0.0165
Brugia malayi Calcitonin receptor-like protein seb-1 0.0113 0.0393 0.152
Echinococcus granulosus caspase 8 0.0598 0.2586 0.2554
Echinococcus granulosus caspase 0.2236 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0598 0.2586 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0096 0.0371
Brugia malayi glutaminase DH11.1 0.0305 0.126 0.4873
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0598 0.2586 1
Brugia malayi TAR-binding protein 0.0071 0.02 0.0774
Toxoplasma gondii LsmAD domain-containing protein 0.0056 0.0135 0.0288
Brugia malayi latrophilin 2 splice variant baaae 0.0077 0.0231 0.0893
Loa Loa (eye worm) hypothetical protein 0.0113 0.0393 0.152
Trichomonas vaginalis conserved hypothetical protein 0.0598 0.2586 1
Echinococcus multilocularis tar DNA binding protein 0.0071 0.02 0.0158
Trypanosoma cruzi metacaspase 5, putative 0.0598 0.2586 1
Onchocerca volvulus Peroxidase homolog 0.0048 0.0096 0.0371
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Brugia malayi RNA binding protein 0.0071 0.02 0.0774
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0598 0.2586 1
Leishmania major hypothetical protein, conserved 0.004 0.0062 0.024
Loa Loa (eye worm) beta-lactamase 0.004 0.0062 0.024
Trypanosoma brucei metacaspase MCA2 0.0598 0.2586 1
Brugia malayi Peroxidasin 0.0048 0.0096 0.0371
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0113 0.0393 0.152
Onchocerca volvulus 0.004 0.0062 0.024
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0096 0.0371
Schistosoma mansoni caspase-7 (C14 family) 0.0598 0.2586 0.2554
Echinococcus multilocularis peroxidasin 0.0048 0.0096 0.0054
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0062 0.002
Echinococcus multilocularis microtubule associated protein 2 0.077 0.3364 0.3335
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0062 0.0596
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0096 0.0371
Trypanosoma brucei metacaspase 5, putative 0.0598 0.2586 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.0389 0.1505
Onchocerca volvulus 0.004 0.0062 0.024
Mycobacterium ulcerans hypothetical protein 0.004 0.0062 0.0493
Mycobacterium leprae Probable lipase LipE 0.004 0.0062 1
Trichomonas vaginalis glutaminase, putative 0.0305 0.126 0.4747
Trichomonas vaginalis conserved hypothetical protein 0.0598 0.2586 1
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0096 0.0371
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0062 0.002
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0096 0.0371
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0598 0.2586 1
Leishmania major hypothetical protein, conserved 0.0056 0.0135 0.0521
Leishmania major metacaspase, putative 0.0598 0.2586 1
Echinococcus granulosus peroxidasin 0.0048 0.0096 0.0054
Loa Loa (eye worm) glutaminase 0.0305 0.126 0.4873
Brugia malayi hypothetical protein 0.0056 0.0135 0.0521
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0 0.5
Onchocerca volvulus 0.004 0.0062 0.024
Mycobacterium ulcerans beta-lactamase 0.004 0.0062 0.0493
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0062 0.0596
Schistosoma mansoni tar DNA-binding protein 0.0071 0.02 0.0158
Mycobacterium tuberculosis Conserved protein 0.004 0.0062 0.0596
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0096 0.0371
Loa Loa (eye worm) TAR-binding protein 0.0071 0.02 0.0774
Plasmodium vivax metacaspase 1, putative 0.0598 0.2586 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0231 0.0893
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0598 0.2586 0.2554
Echinococcus multilocularis caspase 3 0.1638 0.7294 0.7283
Trypanosoma cruzi PAB1-binding protein , putative 0.0056 0.0135 0.0288
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0 0.5
Echinococcus multilocularis tumor protein p63 0.0768 0.3356 0.3328
Schistosoma mansoni caspase-3 (C14 family) 0.2236 1 1
Schistosoma mansoni hypothetical protein 0.0077 0.0231 0.0189
Echinococcus granulosus caspase 2 0.0598 0.2586 0.2554
Trypanosoma cruzi metacaspase, putative 0.0598 0.2586 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.02 0.0158
Schistosoma mansoni peroxidasin 0.0048 0.0096 0.0054
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0598 0.2586 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0135 0.0521
Onchocerca volvulus Dual oxidase homolog 0.0048 0.0096 0.0371
Onchocerca volvulus 0.0048 0.0096 0.0371
Echinococcus granulosus tar DNA binding protein 0.0071 0.02 0.0158
Onchocerca volvulus Chorion peroxidase homolog 0.0048 0.0096 0.0371
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0062 0.0596
Brugia malayi Blistered cuticle protein 3 0.0048 0.0096 0.0371
Onchocerca volvulus Cell death protein 3 homolog 0.0598 0.2586 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0062 0.0596
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0062 0.0493
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371
Loa Loa (eye worm) hypothetical protein 0.0048 0.0096 0.0371

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.48 uM Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay ChEMBL. 25147154
IC50 (functional) = 11.38 uM Cytotoxicity against human HepG2 cells after 48 hrs by sulforhodamine B assay ChEMBL. 25147154
IC50 (binding) > 50 uM Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay ChEMBL. 25147154

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25147154

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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