Detailed information for compound 25183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.376 | Formula: C21H20N3O2P
  • H donors: 2 H acceptors: 2 LogP: 4.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COP(=O)(Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C
  • InChi: 1S/C21H20N3O2P/c1-26-27(2,25)24-16-13-11-15(12-14-16)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,22,23)(H,24,25)
  • InChiKey: IZHBEGPLKDYMFZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 vesicular acetylcholine transporter 0.0664 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0078
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.001 0.0067 0.0067
Brugia malayi Bromodomain containing protein 0.0031 0.0389 0.0389
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0078 0.0078
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.022 0.4597
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0078 0.0078
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0078 0.0078
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0078 0.0078
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.469 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0078
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0315 0.469 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0078 0.0078
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.022 0.022
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0078 0.0078
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0078 0.0078
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.049 0.049
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0086 0.0086
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0078 0.0078
Schistosoma mansoni ap endonuclease 0.002 0.022 0.022
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0078 0.0078
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0224 0.3314 0.3314
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.022 0.4759
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.001 0.0067 0.0067
Loa Loa (eye worm) hypothetical protein 0.001 0.0067 0.0067
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0401 0.0401
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0078 0.0078
Echinococcus multilocularis jumonji domain containing 1A 0.001 0.0067 0.0067
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0383 0.0383
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0401 0.0401
Brugia malayi jmjC domain containing protein 0.0038 0.049 0.049
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0154 0.2246 1
Echinococcus multilocularis peregrin 0.0031 0.0389 0.0389
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0078 0.0078
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0103 0.1473 0.1473
Brugia malayi jmjC domain containing protein 0.001 0.0067 0.0067
Loa Loa (eye worm) hypothetical protein 0.001 0.0067 0.0067
Echinococcus multilocularis JmjC domain containing protein 4 0.001 0.0067 0.0067
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0078 0.0078
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0031 0.0389 0.0389
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0664 1 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0664 1 1
Schistosoma mansoni phosphatidylserine receptor 0.001 0.0067 0.0067
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.469 1
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0078 0.0078
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0401 0.0401
Onchocerca volvulus 0.0032 0.0401 0.0325
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0078 0.0078
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.001 0.0068 0.006
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0078 0.0078
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0078 0.0078
Loa Loa (eye worm) jmjC domain-containing protein 0.001 0.0067 0.0067
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0078 0.0078
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.0068 0.0126
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0401 0.0401
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0078
Brugia malayi PHD-finger family protein 0.0031 0.0389 0.0389
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0078 0.0078
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0078 0.0078
Echinococcus multilocularis lysine specific demethylase 6a 0.001 0.0067 0.0067
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.022 0.022
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0078 0.0078
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0078 0.0078
Brugia malayi ecdysteroid receptor 0.0011 0.0078 0.0078
Echinococcus granulosus jumonji domain containing 1A 0.001 0.0067 0.0067
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.022 1
Onchocerca volvulus 0.0255 0.3784 0.3736
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0078 0.0078
Schistosoma mansoni ap endonuclease 0.002 0.022 0.022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0078 0.0078
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0078 0.0078
Schistosoma mansoni phd/f-box containing protein 0.001 0.0067 0.0067
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0078 0.0078
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0078 0.0078
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0401 0.0401
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0078 0.0078
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0078 0.0078
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.022 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0078 0.0078
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0078 0.0078
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0078 0.0078
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.049 0.049
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.001 0.0068 0.0058
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.001 0.0068 0.0068
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0078 0.0078
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.022 1
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0078 0.0078
Giardia lamblia PHD finger protein 15 0.0031 0.0389 0.0378
Echinococcus granulosus JmjC domain containing protein 4 0.001 0.0067 0.0067
Brugia malayi jmjC domain containing protein 0.001 0.0067 0.0067
Brugia malayi steroid hormone receptor 0.0011 0.0078 0.0078
Schistosoma mansoni jumonji domain containing protein 0.0082 0.1153 0.1153
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.0389 0.0389
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0078 0.0078
Plasmodium vivax hypothetical protein, conserved 0.0031 0.0389 0.9659
Echinococcus granulosus lysine specific demethylase 6a 0.001 0.0067 0.0067
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.0897 0.0897
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0078 0.0078
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.469 1
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.0068 0.0126
Brugia malayi jmjC domain containing protein 0.001 0.0067 0.0067
Loa Loa (eye worm) jmjC domain-containing protein 0.001 0.0067 0.0067
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0011 0.0086 0.0086
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.0389 0.9659
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.049 0.049
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0576 0.0576
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0078 0.0078
Brugia malayi nuclear hormone receptor 0.0011 0.0078 0.0078
Brugia malayi Pre-SET motif family protein 0.0032 0.0401 0.0401
Schistosoma mansoni jumonji domain containing protein 0.001 0.0067 0.0067
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0078 0.0078
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0078 0.0078
Brugia malayi PHD-finger family protein 0.001 0.0068 0.0068
Echinococcus multilocularis vesicular acetylcholine transporter 0.0664 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.022 0.022
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0664 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0103 0.1473 0.1473
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0078
Toxoplasma gondii PHD-finger domain-containing protein 0.001 0.0068 0.0058
Brugia malayi AF-10 protein 0.001 0.0068 0.0068
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.469 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0401 0.0401
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0078
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.469 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0078 0.0078
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0078 0.0078
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0078 0.0078
Brugia malayi jmjC domain containing protein 0.001 0.0067 0.0067
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0154 0.2246 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0078 0.0078
Toxoplasma gondii exonuclease III APE 0.002 0.022 0.4597
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.022 0.022
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0078
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.0389 0.9659
Plasmodium vivax hypothetical protein, conserved 0.001 0.0068 0.0058
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0078 0.0078
Giardia lamblia Fructose-bisphosphate aldolase 0.0315 0.469 1
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0576 0.0576
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.022 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0154 0.2246 0.5
Schistosoma mansoni coup transcription factor 0.0011 0.0078 0.0078
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0078 0.0078
Trichomonas vaginalis set domain proteins, putative 0.0255 0.3784 0.7974
Treponema pallidum fructose-bisphosphate aldolase 0.0315 0.469 1
Brugia malayi jmjC domain containing protein 0.0103 0.1473 0.1473
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0078 0.0078
Echinococcus multilocularis PHD finger protein rhinoceros 0.0031 0.0389 0.0389
Loa Loa (eye worm) jmjC domain-containing protein 0.001 0.0067 0.0067
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0078 0.0078
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0078 0.0078
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0078 0.0078
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.469 1
Plasmodium vivax SET domain protein, putative 0.0032 0.0401 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0401 0.0401
Schistosoma mansoni hypothetical protein 0.001 0.0068 0.0068
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0401 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0078 0.0078
Plasmodium falciparum phd finger protein, putative 0.0031 0.0389 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0078
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.049 0.049
Brugia malayi Pre-SET motif family protein 0.0224 0.3314 0.3314
Brugia malayi nuclear receptor NHR-88 0.0011 0.0078 0.0078
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0031 0.0389 0.0389
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.001 0.0067 0.0067
Echinococcus multilocularis phd:f box containing protein 0.001 0.0067 0.0067
Echinococcus granulosus phd:f box containing protein 0.001 0.0067 0.0067
Onchocerca volvulus Alhambra homolog 0.0031 0.0389 0.0314
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0078 0.0078
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0315 0.469 1
Echinococcus granulosus peregrin 0.0031 0.0389 0.0389
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0078 0.0078
Schistosoma mansoni hypothetical protein 0.0031 0.0389 0.0389
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.049 0.049
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.0389 0.0389
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0032 0.0401 0.0401
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.469 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.469 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.073 0.073
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.022 1
Schistosoma mansoni protein phosphatase 2C 0.001 0.0067 0.0067

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 70 nM Concentration for inhibiting the growth of P-388 cells by 50% over 3 days was determined ChEMBL. 7143362
ID50 (functional) = 70 nM Concentration for inhibiting the growth of P-388 cells by 50% over 3 days was determined ChEMBL. 7143362
ID50 (functional) = 100 nM Concentration for inhibiting the growth of L1210 cells by 50% over 3 days was determined ChEMBL. 7143362
ID50 (functional) = 100 nM Concentration for inhibiting the growth of L1210 cells by 50% over 3 days was determined ChEMBL. 7143362
ILS (functional) = 49 % Percentage increase in life span was measured for P-388 cells in culture after interperitoneal administration of a dose of 38 mg/kg ChEMBL. 7143362
ILS (functional) = 49 % Percentage increase in life span was measured for P-388 cells in culture after interperitoneal administration of a dose of 38 mg/kg ChEMBL. 7143362
Log K (binding) = 6.34 Antitumor activity as association constant for DNA binding to poly (dA.dT) ChEMBL. 7143362

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.