Detailed information for compound 1130916

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 289.33 | Formula: C15H19N3O3
  • H donors: 1 H acceptors: 3 LogP: 2.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)CCc1onc(n1)c1ccc(cc1)OCC
  • InChi: 1S/C15H19N3O3/c1-3-16-13(19)9-10-14-17-15(18-21-14)11-5-7-12(8-6-11)20-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)
  • InChiKey: RJGGHRGSAOHTFK-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
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0014 0.0831 0.3342
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0014 0.0831 0.3342
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0014 0.0831 0.3342
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.2488 1
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0 0.5
Echinococcus multilocularis 0.0014 0.0831 0.0831
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0014 0.0831 0.3342
Echinococcus granulosus tar DNA binding protein 0.0062 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.2488 0.2488
Treponema pallidum DNA ligase (lig) 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0014 0.0831 0.5
Chlamydia trachomatis DNA ligase 0.001 0 0.5
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0062 1 1
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0014 0.0831 0.3342
Entamoeba histolytica hypothetical protein 0.001 0 0.5
Onchocerca volvulus 0.001 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Echinococcus multilocularis tar DNA binding protein 0.0062 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.2488 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0014 0.0831 0.3342
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0014 0.0831 0.5
Brugia malayi TAR-binding protein 0.0062 1 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0014 0.0831 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0014 0.0831 0.5
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0014 0.0831 0.3342
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0014 0.0831 0.3342
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0014 0.0831 0.5
Leishmania major cytochrome p450-like protein 0.0023 0.2488 1
Plasmodium vivax replication factor C subunit 1, putative 0.001 0 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0014 0.0831 0.3342
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0014 0.0831 0.3342
Loa Loa (eye worm) RNA binding protein 0.0062 1 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0014 0.0831 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0014 0.0831 0.3342
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0014 0.0831 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.2488 0.2488
Brugia malayi Cytochrome P450 family protein 0.0023 0.2488 0.2488
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0014 0.0831 0.3342
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0014 0.0831 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0014 0.0831 0.3342
Loa Loa (eye worm) TAR-binding protein 0.0062 1 1
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0014 0.0831 0.3342
Loa Loa (eye worm) CYP4Cod1 0.0023 0.2488 0.2488
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0014 0.0831 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0014 0.0831 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0014 0.0831 0.5
Giardia lamblia Replication factor C, subunit 1 0.001 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0014 0.0831 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0014 0.0831 0.3342
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0014 0.0831 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0014 0.0831 0.3342
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0014 0.0831 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0014 0.0831 0.3342
Mycobacterium leprae Conserved hypothetical protein 0.0014 0.0831 1
Schistosoma mansoni cytochrome P450 0.0014 0.0831 0.0831
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0014 0.0831 0.5
Trypanosoma brucei cytochrome P450, putative 0.0023 0.2488 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0014 0.0831 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0014 0.0831 0.3342
Schistosoma mansoni hypothetical protein 0.0014 0.0831 0.0831
Loa Loa (eye worm) cytochrome P450 0.0014 0.0831 0.0831
Brugia malayi cytochrome P450 0.0014 0.0831 0.0831
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0014 0.0831 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.2488 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0014 0.0831 0.3342
Loa Loa (eye worm) cytochrome P450 family protein 0.0052 0.8045 0.8045
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0014 0.0831 0.3342
Echinococcus granulosus cytochrome P450 2K1 0.0014 0.0831 0.0831
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0014 0.0831 0.5
Mycobacterium leprae putative cytochrome p450 0.0014 0.0831 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.2488 0.2488
Brugia malayi Cytochrome P450 family protein 0.0052 0.8045 0.8045
Brugia malayi Cytochrome P450 family protein 0.0014 0.0831 0.0831
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0014 0.0831 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0014 0.0831 0.3342
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0014 0.0831 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0014 0.0831 0.3342
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0014 0.0831 0.3342
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0014 0.0831 0.3342
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0014 0.0831 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 80 uM PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells for activators of NF-kappaB using a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID435003, AID435012, AID435022, AID435025] ChEMBL. No reference

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

No literature references available for this target.

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