Detailed information for compound 1633896

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.441 | Formula: C24H21N3O5
  • H donors: 3 H acceptors: 3 LogP: 5.68 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(OC/C/1=N\NC(=O)c1ccccc1O)Nc1cccc2c1cccc2
  • InChi: 1S/C24H21N3O5/c1-2-31-24(30)21-19(26-27-22(29)17-11-5-6-13-20(17)28)14-32-23(21)25-18-12-7-9-15-8-3-4-10-16(15)18/h3-13,25,28H,2,14H2,1H3,(H,27,29)/b26-19+
  • InChiKey: GMMMRLPRVQDGQS-LGUFXXKBSA-N  


Substructure search Similarity search

Network

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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
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trypanosoma brucei GAF domain/TIP41-like family, putative 0.2243 0.2974 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1336 0.143 0.1574
Toxoplasma gondii hypothetical protein 0.0917 0.0717 0.9238
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2628 0.3628 0.6426
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Plasmodium vivax hypothetical protein, conserved 0.0917 0.0717 0.5
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.2243 0.2974 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.3579 0.5247 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1336 0.143 0.1574
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.1518 0.174 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1301 0.1371 0.1444
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3579 0.5247 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1336 0.143 0.1574
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.1518 0.174 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.316 0.4534 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1301 0.1371 0.1444
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.1336 0.143 0.143
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis conserved hypothetical protein 0.0952 0.0776 0.0131
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1301 0.1371 0.1444
Toxoplasma gondii hypothetical protein 0.0917 0.0717 0.9238
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.1336 0.143 0.8221
Trichomonas vaginalis conserved hypothetical protein 0.0952 0.0776 0.0131
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Loa Loa (eye worm) hypothetical protein 0.6373 1 1
Mycobacterium leprae conserved hypothetical protein 0.0917 0.0717 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis conserved hypothetical protein 0.3579 0.5247 1
Toxoplasma gondii GAF domain-containing protein 0.0917 0.0717 0.9238
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.316 0.4534 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.3579 0.5247 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1336 0.143 0.1574
Mycobacterium tuberculosis Conserved hypothetical protein 0.2243 0.2974 0.5913
Trichomonas vaginalis conserved hypothetical protein 0.0952 0.0776 0.0131
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2628 0.3628 0.6426
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.1336 0.143 0.8221
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0769 0.0465 0.2674
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.2243 0.2974 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1336 0.143 0.1574
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1336 0.143 0.1574
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0769 0.0465 0.2674
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.6373 1 1
Plasmodium falciparum GAF domain-related protein, putative 0.0917 0.0717 1
Toxoplasma gondii hypothetical protein 0.0952 0.0776 1
Leishmania major hypothetical protein, conserved 0.2243 0.2974 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.388 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.312 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.159 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.064 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.973 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.953 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.888 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.631 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.539 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (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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