Detailed information for compound 1018415

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.528 | Formula: C25H21F2N5O2S
  • H donors: 1 H acceptors: 3 LogP: 4.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)n1c2nc(NCCc3cccs3)ncc2n(c1=O)Cc1c(F)cccc1F
  • InChi: 1S/C25H21F2N5O2S/c1-34-17-6-2-5-16(13-17)32-23-22(14-29-24(30-23)28-11-10-18-7-4-12-35-18)31(25(32)33)15-19-20(26)8-3-9-21(19)27/h2-9,12-14H,10-11,15H2,1H3,(H,28,29,30)
  • InChiKey: LYNYVXYEWWSYMQ-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 adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0056 0.23 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0056 0.23 0.2788
Onchocerca volvulus Alhambra homolog 0.0028 0.0808 0.098
Schistosoma mansoni hypothetical protein 0.0028 0.0808 0.0865
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.288 0.288
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0056 0.23 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0212 0.0922
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0198 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.3304 0.3538
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0212 0.0227
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0212 0.0212
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.5942 0.7203
Giardia lamblia Kinase, CMGC MAPK 0.0056 0.23 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0212 0.0736
Brugia malayi PHD-finger family protein 0.0028 0.0808 0.098
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.5942 0.7203
Echinococcus granulosus geminin 0.0186 0.9339 1
Entamoeba histolytica hypothetical protein 0.0074 0.3304 1
Echinococcus granulosus peregrin 0.0028 0.0808 0.0865
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0056 0.23 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.288 0.288
Brugia malayi jmjC domain containing protein 0.0093 0.43 0.5212
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0212 0.0922
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0808 0.0808
Echinococcus granulosus mitogen activated protein kinase 3 0.0056 0.23 0.2463
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0808 0.0865
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.288 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0212 0.0227
Brugia malayi hypothetical protein 0.0074 0.3304 0.4006
Plasmodium falciparum enoyl-acyl carrier reductase 0.0198 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0212 0.0212
Schistosoma mansoni hypothetical protein 0.0074 0.3304 0.3538
Plasmodium falciparum phd finger protein, putative 0.0028 0.0808 0.0808
Echinococcus multilocularis mitogen activated protein kinase 3 0.0056 0.23 0.2463
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.1131 0.1211
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.288 0.3084
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0212 0.0227
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0212 0.0227
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.288 0.288
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0056 0.23 0.7986
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0212 0.0922
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0198 1 1
Entamoeba histolytica hypothetical protein 0.0074 0.3304 1
Brugia malayi MH2 domain containing protein 0.0123 0.5942 0.7203
Onchocerca volvulus 0.0166 0.825 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0212 0.0257
Schistosoma mansoni hypothetical protein 0.0186 0.9339 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0056 0.23 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0808 0.0865
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0198 1 1
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.1409 0.1509
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0198 1 1
Trichomonas vaginalis hypothetical protein 0.0198 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0056 0.23 0.2463
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.288 0.3084
Loa Loa (eye worm) hypothetical protein 0.0049 0.1904 0.2309
Echinococcus multilocularis geminin 0.0186 0.9339 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0212 0.0922
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0212 0.0227
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0808 0.0865
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0212 0.0212
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0212 0.0212
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.3304 0.3538
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0212 0.0257
Brugia malayi hypothetical protein 0.0166 0.825 1
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0808 0.098
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.288 0.288
Loa Loa (eye worm) hypothetical protein 0.0028 0.0808 0.098
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0808 0.0808
Echinococcus granulosus mitogen activated protein kinase 0.0056 0.23 0.2463
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0212 0.0212
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0056 0.23 1
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0808 0.0808
Echinococcus multilocularis peregrin 0.0028 0.0808 0.0865
Entamoeba histolytica hypothetical protein 0.0074 0.3304 1
Brugia malayi Bromodomain containing protein 0.0028 0.0808 0.098
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.2442 0.296
Schistosoma mansoni jumonji domain containing protein 0.0074 0.3267 0.3498
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.43 0.4604
Entamoeba histolytica hypothetical protein 0.0074 0.3304 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0056 0.23 0.7986
Brugia malayi jmjC domain containing protein 0.0034 0.1131 0.1371
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0212 0.0227
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.288 0.3084
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0198 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.288 0.3084
Schistosoma mansoni serine/threonine protein kinase 0.0056 0.23 0.2463
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.43 0.4604
Brugia malayi MAP kinase sur-1 0.0056 0.23 0.2788
Schistosoma mansoni hypothetical protein 0.0186 0.9339 1
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.3304 0.3538
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.1131 0.1211
Trypanosoma brucei protein kinase, putative 0.0056 0.23 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.1131 0.1371
Brugia malayi isocitrate dehydrogenase 0.0017 0.0212 0.0257
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.288 0.288
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0056 0.23 0.23
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.1131 0.1211
Echinococcus granulosus jumonji domain containing protein 0.0039 0.1409 0.1509
Loa Loa (eye worm) hypothetical protein 0.0166 0.825 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.1131 0.1211
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0212 0.0227
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0198 1 1

Activities

Activity type Activity value Assay description Source Reference
Kb (functional) = 18 nM Antagonist activity at adenosine A2A receptor in rat pheochromocytoma cells assessed as inhibition of CGS-21680-induced intracellular cAMP accumulation ChEMBL. 19181527
Ki (binding) = 9 nM Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells ChEMBL. 19181527
Ki (binding) = 1967 nM Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells ChEMBL. 19181527

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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