Detailed information for compound 840720

Basic information

Technical information
  • TDR Targets ID: 840720
  • Name: N-(5-chloro-2-methylphenyl)-N-methyl-2-[1-oxo -4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetam ide
  • MW: 432.902 | Formula: C24H21ClN4O2
  • H donors: 0 H acceptors: 3 LogP: 3.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)N(C(=O)Cn1nc(Cc2cccnc2)c2c(c1=O)cccc2)C)C
  • InChi: 1S/C24H21ClN4O2/c1-16-9-10-18(25)13-22(16)28(2)23(30)15-29-24(31)20-8-4-3-7-19(20)21(27-29)12-17-6-5-11-26-14-17/h3-11,13-14H,12,15H2,1-2H3
  • InChiKey: JMJHSHKBZYHNKU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(5-chloro-2-methyl-phenyl)-N-methyl-2-[1-oxo-4-(3-pyridylmethyl)phthalazin-2-yl]acetamide
  • N-(5-chloro-2-methylphenyl)-N-methyl-2-[1-oxo-4-(3-pyridylmethyl)-2-phthalazinyl]acetamide
  • N-(5-chloro-2-methyl-phenyl)-2-[1-keto-4-(3-pyridylmethyl)phthalazin-2-yl]-N-methyl-acetamide
  • N-(5-chloro-2-methyl-phenyl)-N-methyl-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]ethanamide
  • NCGC00112101-01
  • C696-1107

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.0024 0.0302 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Loa Loa (eye worm) PDE1B protein 0.0024 0.0302 0.1069
Plasmodium falciparum phosphodiesterase gamma, putative 0.0024 0.0302 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0024 0.0302 0.1069
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0024 0.0302 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0302 0.1069
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0024 0.0302 0.5
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0024 0.0302 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Giardia lamblia hypothetical protein 0.0024 0.0302 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Giardia lamblia Hypothetical protein 0.0024 0.0302 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0302 0.5
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0024 0.0302 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0024 0.0302 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0024 0.0302 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0024 0.0302 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0024 0.0302 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0024 0.0302 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0302 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0486 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2822 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0024 0.0302 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0024 0.0302 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0024 0.0302 0.1069
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2822 1
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0024 0.0302 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0024 0.0302 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0302 0.1069
Brugia malayi MH2 domain containing protein 0.0144 0.2822 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0024 0.0302 1
Plasmodium vivax phosphodiesterase gamma, putative 0.0024 0.0302 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0024 0.0302 0.1069
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0302 0.1069
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0024 0.0302 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0024 0.0302 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0024 0.0302 1
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0024 0.0302 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0024 0.0302 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0024 0.0302 0.1069
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0024 0.0302 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0024 0.0302 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0024 0.0302 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0024 0.0302 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0024 0.0302 1
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0024 0.0302 0.1069
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0024 0.0302 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0024 0.0302 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0024 0.0302 0.1069
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0486 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0302 0.1069
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0024 0.0302 0.1069
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0024 0.0302 1
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0024 0.0302 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0024 0.0302 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0024 0.0302 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0024 0.0302 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0024 0.0302 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0024 0.0302 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0302 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0024 0.0302 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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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