Detailed information for compound 1012517

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.508 | Formula: C27H26N2O
  • H donors: 2 H acceptors: 1 LogP: 6.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1ccc(cc1)c1ccc2c(c1)[nH]c1c2CCc2c1ccc(c2)C(=O)N
  • InChi: 1S/C27H26N2O/c1-2-3-4-17-5-7-18(8-6-17)19-9-13-23-24-14-10-20-15-21(27(28)30)11-12-22(20)26(24)29-25(23)16-19/h5-9,11-13,15-16,29H,2-4,10,14H2,1H3,(H2,28,30)
  • InChiKey: OBBPIWXGASAMQC-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 MPL proto-oncogene, thrombopoietin receptor Starlite/ChEMBL References

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
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0254 0.7814 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0035 0.0493 0.184
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0228 0.6963 0.8911
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0035 0.0493 0.184
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0025 0.0185 0.0692
Loa Loa (eye worm) hypothetical protein 0.0049 0.0965 0.3604
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0.0493 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0493 0.184
Plasmodium falciparum glutathione reductase 0.01 0.2678 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0449 0.1677
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0035 0.0493 0.184
Brugia malayi glutathione reductase 0.01 0.2678 1
Toxoplasma gondii NADPH-glutathione reductase 0.0035 0.0493 0.184
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0025 0.0185 0.0692
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0035 0.0493 0.184
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0493 0.184
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0493 0.184
Trypanosoma cruzi trypanothione reductase, putative 0.01 0.2678 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2551 0.2551
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0035 0.0493 0.184
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0035 0.0493 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0035 0.0493 0.184
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0035 0.0493 0.184
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.2551 0.9525
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0965 0.3604
Echinococcus multilocularis thioredoxin glutathione reductase 0.01 0.2678 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0254 0.7814 1
Leishmania major trypanothione reductase 0.01 0.2678 1
Loa Loa (eye worm) glutathione reductase 0.01 0.2678 1
Brugia malayi Thioredoxin reductase 0.01 0.2678 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0035 0.0493 0.184
Giardia lamblia NADH oxidase lateral transfer candidate 0.0035 0.0493 1
Echinococcus granulosus thioredoxin glutathione reductase 0.01 0.2678 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0035 0.0493 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0228 0.6963 0.8911
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0035 0.0493 0.184
Treponema pallidum NADH oxidase 0.0035 0.0493 1
Trichomonas vaginalis mercuric reductase, putative 0.0035 0.0493 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0035 0.0493 0.184
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0035 0.0493 0.184
Trypanosoma brucei trypanothione reductase 0.01 0.2678 1
Plasmodium falciparum thioredoxin reductase 0.01 0.2678 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.01 0.2678 0.3428
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0035 0.0493 0.184
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2551 0.2551
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0035 0.0493 0.0493
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0.0493 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0228 0.6963 0.8911
Trypanosoma cruzi trypanothione reductase, putative 0.0035 0.0493 0.184
Plasmodium vivax thioredoxin reductase, putative 0.01 0.2678 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0035 0.0493 0.184
Loa Loa (eye worm) hypothetical protein 0.0033 0.0449 0.1677
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.2551 0.9525
Schistosoma mansoni hypothetical protein 0.0033 0.0449 0.0449
Toxoplasma gondii thioredoxin reductase 0.01 0.2678 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.2551 0.9525
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0035 0.0493 0.184
Mycobacterium tuberculosis Probable dehydrogenase 0.0228 0.6963 0.8911
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0493 0.184
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0035 0.0493 0.184
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0035 0.0493 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.2551 0.9525
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0228 0.6963 0.8911
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0035 0.0493 0.184
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0035 0.0493 0.0631
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.2551 0.9525
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0493 0.184
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0254 0.7814 1
Loa Loa (eye worm) thioredoxin reductase 0.01 0.2678 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0035 0.0493 0.184
Plasmodium falciparum thioredoxin reductase 0.0035 0.0493 0.184
Mycobacterium tuberculosis Probable reductase 0.0228 0.6963 0.8911
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.2551 0.9525
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0965 0.3604
Trichomonas vaginalis glutathione reductase, putative 0.0035 0.0493 1
Plasmodium vivax glutathione reductase, putative 0.01 0.2678 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0035 0.0493 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0493 0.184
Plasmodium falciparum glutathione reductase 0.0035 0.0493 0.184
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2551 0.2551
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0035 0.0493 0.184
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0965 0.3604
Mycobacterium tuberculosis Probable oxidoreductase 0.0254 0.7814 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.076 uM Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression ChEMBL. 18778936
Efficacy (functional) = 111 % Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression relative to 30 ng/mL thrombopoietin ChEMBL. 18778936

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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