Detailed information for compound 998554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.954 | Formula: C25H20ClFN2O4S
  • H donors: 1 H acceptors: 3 LogP: 4.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(=O)c1cc(n(c1C)c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)Cl)F
  • InChi: 1S/C25H20ClFN2O4S/c1-15-21(25(30)22-13-18(27)7-12-24(22)33-2)14-23(16-3-5-17(26)6-4-16)29(15)19-8-10-20(11-9-19)34(28,31)32/h3-14H,1-2H3,(H2,28,31,32)
  • InChiKey: BVCWEXFYPSDGGF-UHFFFAOYSA-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 cholinergic receptor, nicotinic, alpha 7 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi acetylcholine receptor alpha subunit precursor, putative cholinergic receptor, nicotinic, alpha 7 (neuronal) 502 aa 513 aa 33.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0101 0.2156 0.3293
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0209 0.6549 1
Onchocerca volvulus 0.0209 0.6549 1
Loa Loa (eye worm) thymidylate synthase 0.0209 0.6549 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0294 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0294 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.2111 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0294 1 1
Schistosoma mansoni dihydrofolate reductase 0.0085 0.1536 0.2345
Loa Loa (eye worm) hypothetical protein 0.0094 0.1875 0.2863
Brugia malayi hypothetical protein 0.0099 0.2111 0.1148
Loa Loa (eye worm) dihydrofolate reductase 0.0085 0.1536 0.2345
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0294 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0209 0.6549 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0209 0.6549 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.2156 0.3293
Schistosoma mansoni cathepsin D (A01 family) 0.0139 0.3733 0.57
Echinococcus granulosus thymidylate synthase 0.0209 0.6549 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0101 0.2156 0.3293
Mycobacterium tuberculosis Hypothetical protein 0.0099 0.2111 0.1148
Brugia malayi Cation transporter family protein 0.0101 0.2156 0.1238
Echinococcus granulosus dihydrofolate reductase 0.0085 0.1536 0.2345
Brugia malayi thymidylate synthase 0.0209 0.6549 1
Mycobacterium ulcerans thymidylate synthase 0.0209 0.6549 1
Chlamydia trachomatis dihydrofolate reductase 0.0085 0.1536 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0101 0.2156 0.3293
Echinococcus multilocularis thymidylate synthase 0.0209 0.6549 1
Echinococcus multilocularis dihydrofolate reductase 0.0085 0.1536 0.2345
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0294 1 1
Schistosoma mansoni cathepsin D (A01 family) 0.0139 0.3733 0.57

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 10.5 uM Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay ChEMBL. 19419141
Efficacy (functional) = 26 % Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay relative to 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylisoxazol-3-yl)urea ChEMBL. 19419141

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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