Detailed information for compound 79791

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.322 | Formula: C23H19Cl2N3O2
  • H donors: 1 H acceptors: 2 LogP: 4.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1Cn1cc(c2c1cc(cc2)C(=O)Nc1c(Cl)cncc1Cl)C
  • InChi: 1S/C23H19Cl2N3O2/c1-14-12-28(13-16-5-3-4-6-21(16)30-2)20-9-15(7-8-17(14)20)23(29)27-22-18(24)10-26-11-19(22)25/h3-12H,13H2,1-2H3,(H,26,27,29)
  • InChiKey: FHAYVBSBEQJUMH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphodiesterase 4D, cAMP-specific Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4C, cAMP-specific References
Homo sapiens phosphodiesterase 4B, cAMP-specific References
Homo sapiens phosphodiesterase 4A, cAMP-specific References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Neospora caninum cAMP-specific phosphodiesterase, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium parvum membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B Get druggable targets OG5_128242 All targets in OG5_128242
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative Get druggable targets OG5_128242 All targets in OG5_128242
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242

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
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0559 1 0.5
Mycobacterium ulcerans cytidine deaminase 0.0559 1 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0392 0.6577 0.6577
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0447 0.7689 0.7689
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0447 0.7689 0.7689
Onchocerca volvulus 0.0559 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0447 0.7689 1
Trypanosoma brucei cytidine deaminase 0.0559 1 0.5
Leishmania major cytidine deaminase-like protein 0.0559 1 0.5
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0559 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0392 0.6577 0.6577
Trichomonas vaginalis cytidine deaminase, putative 0.0559 1 0.5
Entamoeba histolytica cytidine deaminase, putative 0.0559 1 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0392 0.6577 0.8553
Trichomonas vaginalis cytidine deaminase, putative 0.0559 1 0.5
Echinococcus granulosus cytidine deaminase 0.0559 1 1
Trypanosoma cruzi cytidine deaminase-like protein 0.0559 1 0.5
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0559 1 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0447 0.7689 0.7689
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0447 0.7689 1
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0559 1 0.5
Giardia lamblia Cytidine deaminase 0.0559 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0447 0.7689 0.7689
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0392 0.6577 0.6577
Echinococcus multilocularis cytidine deaminase 0.0559 1 1
Onchocerca volvulus 0.0559 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 nM Inhibition of tumor necrosis factor-alpha release from activated human monocyte cells (No data) ChEMBL. 9873449
IC50 (functional) 0 nM Inhibition of tumor necrosis factor-alpha release from activated human monocyte cells in the presence of RP73401 (No data) ChEMBL. 9873449
IC50 (binding) = 80 nM Inhibitory activity against Phosphodiesterase type IV (PDE4) obtained from guinea-pig macrophage was evaluated ChEMBL. 9873449
IC50 (binding) = 80 nM Inhibitory activity against Phosphodiesterase type IV (PDE4) obtained from guinea-pig macrophage was evaluated ChEMBL. 9873449
Inhibition (functional) % Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in mice at 50 mg/kg (No data) ChEMBL. 9873449
Inhibition (functional) 0 % Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in mice at 50 mg/kg (No data) ChEMBL. 9873449
Ki (binding) = 54 nM Binding affinity against PDE4 was determined using [3H]- rolipram in guinea pig brain membrane binding assay ChEMBL. 9873449
Ki (binding) = 54 nM Binding affinity against PDE4 was determined using [3H]- rolipram in guinea pig brain membrane binding assay ChEMBL. 9873449

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.

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