Detailed information for compound 107024

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.397 | Formula: C18H23F3N4O
  • H donors: 3 H acceptors: 2 LogP: 2.77 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NCCc1c[nH]cn1)CCCC(=O)Nc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C18H23F3N4O/c1-13(23-10-9-16-11-22-12-24-16)3-2-4-17(26)25-15-7-5-14(6-8-15)18(19,20)21/h5-8,11-13,23H,2-4,9-10H2,1H3,(H,22,24)(H,25,26)
  • InChiKey: BCZAHYKUHLEQBO-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.0192 0.1808 0.6495
Toxoplasma gondii rhoptry neck protein RON1 0.0192 0.1808 0.6757
Mycobacterium tuberculosis Probable oxidoreductase 0.0187 0.1746 0.6468
Plasmodium vivax apical sushi protein, putative 0.0192 0.1808 0.6757
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0084 0.0358 0.081
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0084 0.0358 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0187 0.1746 1
Onchocerca volvulus 0.0093 0.0472 0.2609
Loa Loa (eye worm) hypothetical protein 0.0192 0.1808 0.6495
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0192 0.1808 0.6495
Leishmania major trypanothione reductase 0.0243 0.2505 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.1808 0.6495
Onchocerca volvulus 0.0192 0.1808 1
Plasmodium falciparum glutathione reductase 0.0243 0.2505 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0242 0.2485 0.8989
Onchocerca volvulus 0.0192 0.1808 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.1385 0.1385
Brugia malayi glutathione reductase 0.0243 0.2505 0.9077
Loa Loa (eye worm) thioredoxin reductase 0.0243 0.2505 0.9061
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.1385 0.5019
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.091 0.2572
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0187 0.1746 0.6468
Onchocerca volvulus 0.0192 0.1808 1
Brugia malayi hypothetical protein 0.0192 0.1808 0.6554
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.1385 0.553
Brugia malayi TAR-binding protein 0.0061 0.0046 0.0166
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0084 0.0358 1
Plasmodium falciparum thioredoxin reductase 0.0243 0.2505 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0243 0.2505 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0084 0.0358 0.5
Loa Loa (eye worm) hypothetical protein 0.0213 0.2099 0.7566
Echinococcus multilocularis C type lectin domian containing protein 0.0192 0.1808 0.1808
Schistosoma mansoni alpha-glucosidase 0.0138 0.1083 0.2697
Plasmodium vivax glutathione reductase, putative 0.0243 0.2505 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0084 0.0358 0.1296
Brugia malayi hypothetical protein 0.0192 0.1808 0.6554
Treponema pallidum NADH oxidase 0.0084 0.0358 0.5
Brugia malayi Sushi domain 0.0192 0.1808 0.6554
Brugia malayi hypothetical protein 0.0192 0.1808 0.6554
Brugia malayi hypothetical protein 0.0262 0.2759 1
Brugia malayi hypothetical protein 0.0192 0.1808 0.6554
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0243 0.2505 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0243 0.2505 0.2505
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.091 0.2572
Loa Loa (eye worm) hypothetical protein 0.0232 0.2356 0.8514
Trypanosoma cruzi trypanothione reductase, putative 0.0243 0.2505 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.1808 0.6495
Loa Loa (eye worm) hypothetical protein 0.0192 0.1808 0.6495
Plasmodium falciparum apical sushi protein 0.0192 0.1808 0.6757
Echinococcus granulosus c4b binding protein beta chain 0.0192 0.1808 0.722
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0084 0.0358 0.1428
Onchocerca volvulus 0.0192 0.1808 1
Mycobacterium tuberculosis Probable reductase 0.0125 0.091 0.2572
Trypanosoma brucei trypanothione reductase 0.0243 0.2505 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0062 0.0055 0.0201
Plasmodium vivax thioredoxin reductase, putative 0.0243 0.2505 1
Schistosoma mansoni hypothetical protein 0.0168 0.1492 0.3759
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0084 0.0358 1
Brugia malayi hypothetical protein 0.0192 0.1808 0.6554
Schistosoma mansoni single-minded 0.0078 0.0274 0.0594
Schistosoma mansoni hypothetical protein 0.0168 0.1492 0.3759
Trichomonas vaginalis glutathione reductase, putative 0.0084 0.0358 0.5
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0046 0.0046
Brugia malayi GCC2 and GCC3 family protein 0.0232 0.2356 0.8539
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.091 0.2572
Onchocerca volvulus 0.0192 0.1808 1
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0046 0.0166
Loa Loa (eye worm) hypothetical protein 0.0192 0.1808 0.6495
Brugia malayi hypoxia-induced factor 1 0.0242 0.2485 0.9006
Brugia malayi pregnancy-associated plasma protein-A 0.0192 0.1808 0.6554
Onchocerca volvulus 0.0192 0.1808 1
Schistosoma mansoni c4b-binding protein beta chain 0.0192 0.1808 0.4581
Loa Loa (eye worm) hypothetical protein 0.0262 0.2759 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0084 0.0358 0.5
Brugia malayi RNA binding protein 0.0061 0.0046 0.0166
Brugia malayi PAS domain containing protein 0.0078 0.0274 0.0994
Onchocerca volvulus 0.0192 0.1808 1
Onchocerca volvulus 0.0192 0.1808 1
Brugia malayi hypothetical protein 0.0192 0.1808 0.6554
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.091 0.2572
Toxoplasma gondii thioredoxin reductase 0.0243 0.2505 1
Onchocerca volvulus 0.0192 0.1808 1
Loa Loa (eye worm) glutathione reductase 0.0243 0.2505 0.9061
Giardia lamblia NADH oxidase lateral transfer candidate 0.0084 0.0358 0.5
Onchocerca volvulus 0.0192 0.1808 1
Echinococcus granulosus tar DNA binding protein 0.0061 0.0046 0.0183
Schistosoma mansoni aryl hydrocarbon receptor 0.0078 0.0274 0.0594
Echinococcus granulosus C type lectin domian containing protein 0.0192 0.1808 0.722
Echinococcus granulosus geminin 0.0168 0.1492 0.5958
Echinococcus multilocularis c4b binding protein beta chain 0.0192 0.1808 0.1808
Trichomonas vaginalis mercuric reductase, putative 0.0084 0.0358 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.091 0.2572
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0062 0.0055 0.0201
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0084 0.0358 0.5
Loa Loa (eye worm) hypothetical protein 0.0192 0.1808 0.6495
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.1385 0.4935
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.1385 0.1385
Echinococcus multilocularis geminin 0.0168 0.1492 0.1492
Schistosoma mansoni alpha-glucosidase 0.0138 0.1083 0.2697
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0187 0.1746 0.6468
Brugia malayi hypothetical protein 0.0192 0.1808 0.6554
Brugia malayi Thioredoxin reductase 0.0243 0.2505 0.9077
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0084 0.0358 0.0358
Toxoplasma gondii rhoptry neck protein RON9 0.0192 0.1808 0.6757

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = 0 % Effect on peripheral vasculature of the rabbit as percentage change in contractility. ChEMBL. 2959777
Change (functional) = 0 % Effect on peripheral vasculature of the rabbit as percentage change in contractility. ChEMBL. 2959777
Effect (functional) = Effect on Histamine H2 receptor-mediated adenylate cyclase stimulation of the guinea pig myocardium was determined ; no response ChEMBL. 2959777
Effect (functional) = Effect on accumulation of intracellular cAMP in murine lymphocytes for the Histamine H2 receptor response was determined ; no response ChEMBL. 2959777
Effect (functional) = Effect on H1 receptors mediated enhanced suppressor activity of natural suppressor cells was determined ; +++ means Histamine-like phamacological effect was most retained ChEMBL. 2959777
Effect (functional) = 0 Effect on histamine type 1 receptor mediated contraction of the isolated rabbit aorta; no response ChEMBL. 2959777
Effect (functional) = 0 Effect on H1 receptors mediated enhanced suppressor activity of natural suppressor cells was determined ; +++ means Histamine-like phamacological effect was most retained ChEMBL. 2959777
Effect (functional) = 0 Effect on accumulation of intracellular cAMP in murine lymphocytes for the Histamine H2 receptor response was determined ; no response ChEMBL. 2959777
Effect (functional) = 0 Effect on Histamine H2 receptor-mediated adenylate cyclase stimulation of the guinea pig myocardium was determined ; no response ChEMBL. 2959777
Relative potency (functional) = 0 Relative potency in guinea pig myocardium (GPM) by adenylate cyclase stimulation assay, H2 receptor response ChEMBL. 2959777
Relative potency (functional) = 0 Relative potency by cAMP assay in natural suppressor cells. ChEMBL. 2959777
Relative potency (functional) = 0 Relative potency by cAMP assay in natural suppressor cells. ChEMBL. 2959777
Relative potency (functional) = 0 Relative potency in guinea pig myocardium (GPM) by adenylate cyclase stimulation assay, H2 receptor response ChEMBL. 2959777

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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