Detailed information for compound 29407

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 292.332 | Formula: C18H16N2O2
  • H donors: 2 H acceptors: 2 LogP: 2.24 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)n1C(=O)CCc3c1c2c1CNCCc1c3
  • InChi: 1S/C18H16N2O2/c21-12-2-3-13-15(8-12)20-16(22)4-1-11-7-10-5-6-19-9-14(10)17(13)18(11)20/h2-3,7-8,19,21H,1,4-6,9H2
  • InChiKey: UPNQDHOPRXFHQY-UHFFFAOYSA-N  

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
Echinococcus multilocularis thymidylate synthase 0.3183 0.9247 1
Schistosoma mansoni hypothetical protein 0.0214 0.0195 0.0211
Schistosoma mansoni dihydrofolate reductase 0.0464 0.0959 0.1037
Echinococcus granulosus thymidylate synthase 0.3183 0.9247 1
Brugia malayi Dihydrofolate reductase 0.0464 0.0959 0.1037
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0362 0.0647 0.0647
Leishmania major thymidine kinase, putative 0.0249 0.0301 0.0301
Brugia malayi hypothetical protein 0.1514 0.416 0.4498
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3429 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0464 0.0959 1
Entamoeba histolytica thymidine kinase, putative 0.0249 0.0301 1
Brugia malayi dihydrofolate reductase family protein 0.0464 0.0959 0.1037
Loa Loa (eye worm) dihydrofolate reductase 0.0464 0.0959 0.1037
Mycobacterium ulcerans thymidylate synthase 0.3183 0.9247 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0464 0.0959 0.1037
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0362 0.0647 0.0647
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0464 0.0959 0.1037
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3429 1 1
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0362 0.0647 0.0647
Brugia malayi thymidylate synthase 0.3183 0.9247 1
Giardia lamblia Thymidine kinase 0.0249 0.0301 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0464 0.0959 0.1037
Trypanosoma cruzi thymidine kinase, putative 0.0249 0.0301 0.0301
Trichomonas vaginalis thymidine kinase, putative 0.0249 0.0301 0.0724
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3429 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0464 0.0959 0.1037
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0362 0.0647 0.0647
Onchocerca volvulus 0.3183 0.9247 1
Mycobacterium tuberculosis Hypothetical protein 0.1514 0.416 0.4498
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3429 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3429 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.3183 0.9247 1
Treponema pallidum thymidylate kinase (tmk) 0.015 0 0.5
Trichomonas vaginalis thymidine kinase, putative 0.0249 0.0301 0.0724
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.3183 0.9247 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1514 0.416 0.416
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.015 0 0.5
Echinococcus granulosus dihydrofolate reductase 0.0464 0.0959 0.1037
Trypanosoma brucei RNA helicase, putative 0.0214 0.0195 0.0195
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.3183 0.9247 1
Trypanosoma brucei thymidine kinase 0.0249 0.0301 0.0301
Trichomonas vaginalis thymidine kinase, putative 0.0249 0.0301 0.0724
Loa Loa (eye worm) thymidylate synthase 0.3183 0.9247 1
Trichomonas vaginalis conserved hypothetical protein 0.1514 0.416 1
Trypanosoma cruzi thymidine kinase, putative 0.0249 0.0301 0.0301

Activities

Activity type Activity value Assay description Source Reference
Cooperativity (binding) = 0.8 Subtype selectivity and the cooperativity with N-methyl scopolamine (NMS) at muscarinic acetylcholine receptor M3; Activity range is 0.2-0.8 ChEMBL. 11881995
Cooperativity (binding) = 0.8 Subtype selectivity and the cooperativity with N-methyl scopolamine (NMS) at Muscarinic acetylcholine receptor M1; Activity range is 0.2-0.8 ChEMBL. 11881995
Cooperativity (binding) = 1.19 Subtype selectivity and the cooperativity with N-methyl scopolamine (NMS) at Muscarinic acetylcholine receptor M4; Activity range is 0.81-1.19 ChEMBL. 11881995
Cooperativity (binding) = 1.19 Subtype selectivity and the cooperativity with N-methyl scopolamine (NMS) at Muscarinic acetylcholine receptor M2; Activity range is 0.81-1.19 ChEMBL. 11881995
Cooperativity (binding) = 0.8 Subtype selectivity and the cooperativity with N-methyl scopolamine (NMS) at Muscarinic acetylcholine receptor M1; Activity range is 0.2-0.8 ChEMBL. 11881995
Cooperativity (binding) = 0.8 Subtype selectivity and the cooperativity with N-methyl scopolamine (NMS) at muscarinic acetylcholine receptor M3; Activity range is 0.2-0.8 ChEMBL. 11881995
Cooperativity (binding) = 1.19 Subtype selectivity and the cooperativity with N-methyl scopolamine (NMS) at Muscarinic acetylcholine receptor M2; Activity range is 0.81-1.19 ChEMBL. 11881995
Cooperativity (binding) = 1.19 Subtype selectivity and the cooperativity with N-methyl scopolamine (NMS) at Muscarinic acetylcholine receptor M4; Activity range is 0.81-1.19 ChEMBL. 11881995
Log 1/M (binding) = 5.23 Logarithm of affinity (log 1/M) at the (N-methyl scopolamine) NMS-liganded muscarinic acetylcholine receptor M3 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.52 Logarithm of affinity (log 1/M) at the muscarinic acetylcholine receptor M4 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.6 Logarithm of affinity (log 1/M) at the muscarinic acetylcholine receptor M3 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.6 Logarithm of affinity (log 1/M) at the muscarinic acetylcholine receptor M2 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.64 Logarithm of affinity (log 1/M) at the (N-methyl scopolamine) NMS-liganded muscarinic acetylcholine receptor M2 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.65 Logarithm of affinity (log 1/M) at the (N-methyl scopolamine) NMS-liganded muscarinic acetylcholine receptor M4 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 6.13 Logarithm of affinity (log 1/M) at the (N-methyl scopolamine) NMS-liganded muscarinic acetylcholine receptor M1 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 6.59 Logarithm of affinity (log 1/M) at the free muscarinic acetylcholine receptor M1 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.23 Logarithm of affinity (log 1/M) at the (N-methyl scopolamine) NMS-liganded muscarinic acetylcholine receptor M3 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.52 Logarithm of affinity (log 1/M) at the muscarinic acetylcholine receptor M4 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.6 Logarithm of affinity (log 1/M) at the muscarinic acetylcholine receptor M2 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.6 Logarithm of affinity (log 1/M) at the muscarinic acetylcholine receptor M3 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.64 Logarithm of affinity (log 1/M) at the (N-methyl scopolamine) NMS-liganded muscarinic acetylcholine receptor M2 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 5.65 Logarithm of affinity (log 1/M) at the (N-methyl scopolamine) NMS-liganded muscarinic acetylcholine receptor M4 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 6.13 Logarithm of affinity (log 1/M) at the (N-methyl scopolamine) NMS-liganded muscarinic acetylcholine receptor M1 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995
Log 1/M (binding) = 6.59 Logarithm of affinity (log 1/M) at the free muscarinic acetylcholine receptor M1 by using semiquantitative equilibrium and off-rate assay ChEMBL. 11881995

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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