Detailed information for compound 116673

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 301.466 | Formula: C20H31NO
  • H donors: 1 H acceptors: 1 LogP: 4.13 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)N)C
  • InChi: 1S/C20H31NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H2,21,22)/t16-,17+,19+,20+/m0/s1
  • InChiKey: FGTMWAPPJHUUNZ-ONCXSQPRSA-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 pyruvate dehydrogenase kinase, isozyme 2 References
Homo sapiens pyruvate dehydrogenase kinase, isozyme 4 References
Homo sapiens pyruvate dehydrogenase kinase, isozyme 1 References
Homo sapiens pyruvate dehydrogenase kinase, isozyme 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi developmentally regulated phosphoprotein, putative Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania mexicana developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania donovani developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma japonicum [Pyruvate dehydrogenase [lipoamide]] kinase, mitochondrial precursor, putative Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma japonicum ko:K00898 pyruvate dehydrogenase kinase [EC2.7.11.2], putative Get druggable targets OG5_127409 All targets in OG5_127409
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127409 All targets in OG5_127409
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma mansoni pyruvate dehydrogenase Get druggable targets OG5_127409 All targets in OG5_127409
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma mansoni pyruvate dehydrogenase Get druggable targets OG5_127409 All targets in OG5_127409
Schistosoma mansoni pyruvate dehydrogenase Get druggable targets OG5_127409 All targets in OG5_127409
Candida albicans similar to S. pombe SPAC644.11c predicted pyruvate dehydrogenase kinase Get druggable targets OG5_127409 All targets in OG5_127409
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania major developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma brucei gambiense developmentally regulated phosphoprotein Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania infantum developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma congolense developmentally regulated phosphoprotein, putative Get druggable targets OG5_127409 All targets in OG5_127409
Brugia malayi kinase, mitochondrial precursor Get druggable targets OG5_127409 All targets in OG5_127409
Trypanosoma brucei developmentally regulated phosphoprotein Get druggable targets OG5_127409 All targets in OG5_127409
Leishmania braziliensis developmentally regulated phosphoprotein-like protein Get druggable targets OG5_127409 All targets in OG5_127409

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative pyruvate dehydrogenase kinase, isozyme 4 411 aa 354 aa 24.3 %
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative pyruvate dehydrogenase kinase, isozyme 3 415 aa 360 aa 23.1 %
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative pyruvate dehydrogenase kinase, isozyme 1 456 aa 397 aa 22.7 %
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative pyruvate dehydrogenase kinase, isozyme 2 343 aa 321 aa 22.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0588 0.2721 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1538 1 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0575 0.262 0.0321
Loa Loa (eye worm) dihydrofolate reductase 0.1538 1 1
Schistosoma mansoni dihydrofolate reductase 0.1538 1 1
Echinococcus granulosus dihydrofolate reductase 0.1538 1 1
Brugia malayi Dihydrofolate reductase 0.1538 1 1
Echinococcus multilocularis dihydrofolate reductase 0.1538 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0588 0.2721 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1538 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0588 0.2721 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0588 0.2721 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0588 0.2721 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0588 0.2721 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1538 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.1538 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) uM In vitro effective concentration in normal human dermal fibroblasts; Inactive ChEMBL. 10465550
EC50 (functional) 0 uM In vitro effective concentration in normal human dermal fibroblasts; Inactive ChEMBL. 10465550
Efficacy (functional) = -2 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day1 after 4 hr ChEMBL. 10465550
Efficacy (functional) = -2 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day1 after 4 hr ChEMBL. 10465550
Efficacy (functional) = 4 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day1 after 2 hr ChEMBL. 10465550
Efficacy (functional) = 4 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day1 after 2 hr ChEMBL. 10465550
Efficacy (functional) = 9 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day 3 after 4 hr ChEMBL. 10465550
Efficacy (functional) = 9 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day 3 after 4 hr ChEMBL. 10465550
Efficacy (functional) = 13 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day 3 after 2 hr ChEMBL. 10465550
Efficacy (functional) = 13 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day 3 after 2 hr ChEMBL. 10465550
Efficacy (functional) = 16 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day1 after 6 hr ChEMBL. 10465550
Efficacy (functional) = 16 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day 3 after 6 hr ChEMBL. 10465550
Efficacy (functional) = 16 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day1 after 6 hr ChEMBL. 10465550
Efficacy (functional) = 16 % In vivo activity of the compound in a diabetic mouse at a dose of 200 umol/kg/day on day 3 after 6 hr ChEMBL. 10465550
IC50 (binding) = 6.7 uM In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined ChEMBL. 10465550
IC50 (binding) = 6.7 uM In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined ChEMBL. 10465550

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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