Detailed information for compound 177906

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.595 | Formula: C28H34N4O3
  • H donors: 1 H acceptors: 2 LogP: 3.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC2=Nc3c(CN2[C@H]1Cc1ccccc1)cc(cc3)OCCCC(=O)N(C1CCCCC1)C
  • InChi: 1S/C28H34N4O3/c1-31(22-11-6-3-7-12-22)26(33)13-8-16-35-23-14-15-24-21(18-23)19-32-25(27(34)30-28(32)29-24)17-20-9-4-2-5-10-20/h2,4-5,9-10,14-15,18,22,25H,3,6-8,11-13,16-17,19H2,1H3,(H,29,30,34)/t25-/m0/s1
  • InChiKey: ITTJOOUFSRZDLB-VWLOTQADSA-N  

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 3B, cGMP-inhibited References
Homo sapiens phosphodiesterase 3A, cGMP-inhibited Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132613 All targets in OG5_132613
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein Get druggable targets OG5_132613 All targets in OG5_132613
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132613 All targets in OG5_132613

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
Trypanosoma brucei acetyl-CoA carboxylase 0.68 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.68 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.259 0.2536 0.1741
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.259 0.2536 0.1741
Leishmania major acetyl-CoA carboxylase, putative 0.68 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.68 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.6561 0.9578 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.116 0 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.259 0.2536 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.259 0.2536 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.116 0 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.68 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.259 0.2536 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.68 1 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.421 0.5408 1
Mycobacterium ulcerans pyruvate carboxylase 0.259 0.2536 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4921 0.6669 0.5
Chlamydia trachomatis biotin carboxylase 0.2352 0.2114 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.6561 0.9578 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.259 0.2536 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4921 0.6669 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.259 0.2536 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.259 0.2536 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.259 0.2536 0.5

Activities

Activity type Activity value Assay description Source Reference
IC25 (binding) > 10000 nM In vivo inhibition of cyclic AMP phosphodiesterase from dog heart ChEMBL. 3027339
IC50 (binding) > 10000 nM In vivo inhibition of cyclic AMP phosphodiesterase from human platelets ChEMBL. 3027339
IC50 (binding) > 10000 nM In vivo inhibition of cyclic AMP phosphodiesterase from human platelets ChEMBL. 3027339
IC50 (functional) uM Inhibition of ADP-induced platelet aggregation at 100 uM concentration ChEMBL. 3027339
IC50 (functional) NA 0 uM Inhibition of ADP-induced platelet aggregation at 100 uM concentration ChEMBL. 3027339
Ratio (functional) Ratio of IC50 of inhibition of platelet aggregation to IC50 of inhibition of platelet PDE ; ND is no data ChEMBL. 3027339
Ratio (functional) 0 Ratio of IC50 of inhibition of platelet aggregation to IC50 of inhibition of platelet PDE ; ND is no data ChEMBL. 3027339
Ratio (binding) 0 Selectivity for canine cardiac cAMP PDE and human platelet cAMP PDE (no data) ChEMBL. 3027339

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.

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