Detailed information for compound 1348566

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.547 | Formula: C25H32N4O3
  • H donors: 1 H acceptors: 2 LogP: 3.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)OCC(=O)Nc1ccc2c(c1)nc(n2C)CCN1CCC(CC1)C
  • InChi: 1S/C25H32N4O3/c1-18-10-13-29(14-11-18)15-12-24-27-22-16-19(4-9-23(22)28(24)2)26-25(30)17-32-21-7-5-20(31-3)6-8-21/h4-9,16,18H,10-15,17H2,1-3H3,(H,26,30)
  • InChiKey: BZDKDBHJAVWGGZ-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 GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni acetyl-CoA carboxylase 0.0675 1 1
Echinococcus granulosus snurportin 1 0.0372 0.4801 0.4801
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0257 0.2839 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0418 0.5594 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0257 0.2839 0.5074
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0257 0.2839 0.2839
Trypanosoma brucei acetyl-CoA carboxylase 0.0675 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0257 0.2839 0.2839
Toxoplasma gondii pyruvate carboxylase 0.0257 0.2839 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0115 0.0405 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0675 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0489 0.6803 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0257 0.2839 0.2839
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0257 0.2839 0.8895
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0257 0.2839 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0257 0.2839 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0257 0.2839 0.8895
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0257 0.2839 0.2839
Mycobacterium ulcerans pyruvate carboxylase 0.0257 0.2839 1
Leishmania major carboxylase, putative 0.0257 0.2839 0.2839
Brugia malayi Carboxyl transferase domain containing protein 0.0652 0.9595 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3191 1
Trypanosoma brucei unspecified product 0.0169 0.1329 0.1329
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0675 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0675 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.0675 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0257 0.2839 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0115 0.0405 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0257 0.2839 1
Echinococcus multilocularis snurportin 1 0.0372 0.4801 0.4801
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0257 0.2839 0.2839
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0489 0.6803 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0257 0.2839 1
Schistosoma mansoni hypothetical protein 0.0372 0.4801 0.4801
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0257 0.2839 0.5074
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0652 0.9595 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0257 0.2839 0.2839
Chlamydia trachomatis biotin carboxylase 0.0234 0.2433 1
Schistosoma mansoni pyruvate carboxylase 0.0257 0.2839 0.2839

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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