Detailed information for compound 1990561

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.88 | Formula: C22H20ClN5O2
  • H donors: 1 H acceptors: 5 LogP: 3.02 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1c1nnc2n1c1nc(ccc1nc2C)C1CC1)C1(O)COCC1
  • InChi: 1S/C22H20ClN5O2/c1-12-19-26-27-20(15-10-14(4-5-16(15)23)22(29)8-9-30-11-22)28(19)21-18(24-12)7-6-17(25-21)13-2-3-13/h4-7,10,13,29H,2-3,8-9,11H2,1H3
  • InChiKey: RIOWALIOYFJZSC-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 phosphodiesterase 2A, cGMP-stimulated Starlite/ChEMBL No references
Homo sapiens phosphodiesterase 10A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic Get druggable targets OG5_135363 All targets in OG5_135363
Schistosoma japonicum cGMP-dependent 3',5'-cyclic phosphodiesterase, putative Get druggable targets OG5_135549 All targets in OG5_135549
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein Get druggable targets OG5_135549 All targets in OG5_135549
Schistosoma japonicum ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative Get druggable targets OG5_135549 All targets in OG5_135549
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase Get druggable targets OG5_135549 All targets in OG5_135549
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative Get druggable targets OG5_135363 All targets in OG5_135363
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135363 All targets in OG5_135363
Schistosoma japonicum cGMP-dependent 3',5'-cyclic phosphodiesterase, putative Get druggable targets OG5_135549 All targets in OG5_135549
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135549 All targets in OG5_135549
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135363 All targets in OG5_135363
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic Get druggable targets OG5_135363 All targets in OG5_135363
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cAMP-specific phosphodiesterase phosphodiesterase 10A 789 aa 666 aa 30.2 %
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase phosphodiesterase 2A, cGMP-stimulated 934 aa 748 aa 27.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Kinesin motor domain containing protein 0.0384 0.1113 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0103 0.0142 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0384 0.1113 0.5
Loa Loa (eye worm) hypothetical protein 0.0256 0.0673 0.4282
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0103 0.0142 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0087 0.0087 0.5
Giardia lamblia Kinesin-5 0.0384 0.1113 0.5
Schistosoma mansoni kinesin eg-5 0.0384 0.1113 0.0924
Schistosoma mansoni hypothetical protein 0.257 0.8673 1
Plasmodium falciparum kinesin-5 0.0384 0.1113 0.5
Loa Loa (eye worm) hypothetical protein 0.0297 0.0815 0.6128
Echinococcus multilocularis kinesin family 1 0.2953 1 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0384 0.1113 1
Plasmodium vivax kinesin-5 0.0384 0.1113 0.5
Entamoeba histolytica kinesin, putative 0.0384 0.1113 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0103 0.0142 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0087 0.0087 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0313 0.0869 0.684
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0142 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Fluorescence Polarization Assay BINDINGDB. No reference
IC50 (binding) = 4 nM Fluorescence Polarization Assay BINDINGDB. No reference
IC50 (binding) = 4 nM Fluorescence Polarization Assay BINDINGDB. No reference
IC50 (binding) = 891 nM BindingDB_Patents: Fluorescence Polarization Assay. The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Order No. R7506), IMAP TR-FRET screening express (Molecular Devices, Order No. R8160, the TR-FRET component will not be used) and PDE 2A or PDE10 protein expressed upon baculovirus infection in SF9 cells. The cells were incubated after infection for ~3 days and protein production was confirmed by Western Blot. The cells were collected by centrifugation and the pellet frozen in liquid nitrogen before it was resuspended in PBS containing 1% Triton X-100 and protease inhibitors. After 45 min incubation on ice, the cell debris was removed by centrifugation (13.000 rpm, 30 min). Since SF 9 cells do not express cAMP hydrolyzing enzymes to a high extent, no further purification of the protein was needed.All reactions were performed in 384 well plates, Perkin Elmer black optiplates and IMAP reaction buffer with 0.1% Tween20 (kit component). ChEMBL. No reference
IC50 (binding) = 2142 nM BindingDB_Patents: Fluorescence Polarization Assay. The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Order No. R7506), IMAP TR-FRET screening express (Molecular Devices, Order No. R8160, the TR-FRET component will not be used) and PDE 2A or PDE10 protein expressed upon baculovirus infection in SF9 cells. The cells were incubated after infection for ~3 days and protein production was confirmed by Western Blot. The cells were collected by centrifugation and the pellet frozen in liquid nitrogen before it was resuspended in PBS containing 1% Triton X-100 and protease inhibitors. After 45 min incubation on ice, the cell debris was removed by centrifugation (13.000 rpm, 30 min). Since SF 9 cells do not express cAMP hydrolyzing enzymes to a high extent, no further purification of the protein was needed.All reactions were performed in 384 well plates, Perkin Elmer black optiplates and IMAP reaction buffer with 0.1% Tween20 (kit component). ChEMBL. No reference
IC50 (binding) = 5945 nM BindingDB_Patents: Fluorescence Polarization Assay. The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Order No. R7506), IMAP TR-FRET screening express (Molecular Devices, Order No. R8160, the TR-FRET component will not be used) and PDE 2A or PDE10 protein expressed upon baculovirus infection in SF9 cells. The cells were incubated after infection for ~3 days and protein production was confirmed by Western Blot. The cells were collected by centrifugation and the pellet frozen in liquid nitrogen before it was resuspended in PBS containing 1% Triton X-100 and protease inhibitors. After 45 min incubation on ice, the cell debris was removed by centrifugation (13.000 rpm, 30 min). Since SF 9 cells do not express cAMP hydrolyzing enzymes to a high extent, no further purification of the protein was needed.All reactions were performed in 384 well plates, Perkin Elmer black optiplates and IMAP reaction buffer with 0.1% Tween20 (kit component). 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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