Detailed information for compound 1507132

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.356 | Formula: C19H17N3O4
  • H donors: 2 H acceptors: 3 LogP: 3.9 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1oc2c(c1Nc1ccc3c(c1)CC/C/3=N/O)ccnc2
  • InChi: 1S/C19H17N3O4/c1-2-25-19(23)18-17(14-7-8-20-10-16(14)26-18)21-12-4-5-13-11(9-12)3-6-15(13)22-24/h4-5,7-10,21,24H,2-3,6H2,1H3/b22-15-
  • InChiKey: VLZBNNUEXCARSV-JCMHNJIXSA-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 cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens eukaryotic translation initiation factor 2-alpha kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) PEK/PEK protein kinase Get druggable targets OG5_133221 All targets in OG5_133221
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_133221 All targets in OG5_133221
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni protein kinase Get druggable targets OG5_133221 All targets in OG5_133221
Schistosoma japonicum ko:K08860 eukaryotic translation initiation factor 2-alpha kinase, putative Get druggable targets OG5_133221 All targets in OG5_133221
Schistosoma mansoni protein kinase Get druggable targets OG5_133221 All targets in OG5_133221
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Cytochrome P450 family protein 0.0032 0.0597 0.0597
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0597 0.0597
Leishmania major basic transcription factor 3a, putative 0.0074 0.2627 1
Brugia malayi beta-NAC-like protein 0.0074 0.2627 0.2627
Echinococcus granulosus transcription factor btf3 0.0074 0.2627 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.2627 0.5
Trypanosoma brucei transcription factor BTF3, putative 0.0074 0.2627 1
Trypanosoma cruzi transcription factor btf3, putative 0.0074 0.2627 1
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.2627 0.5
Toxoplasma gondii NAC domain-containing protein 0.0074 0.2627 0.5
Trypanosoma cruzi transcription factor btf3, putative 0.0074 0.2627 1
Plasmodium vivax basic transcription factor 3b, putative 0.0074 0.2627 0.5
Plasmodium falciparum basic transcription factor 3b, putative 0.0074 0.2627 0.5
Echinococcus multilocularis transcription factor btf3 0.0074 0.2627 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.2627 0.5
Loa Loa (eye worm) ICD-1 protein 0.0074 0.2627 0.2627
Entamoeba histolytica hypothetical protein 0.0074 0.2627 0.5
Entamoeba histolytica transcription factor BTF3, putative 0.0074 0.2627 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Inhibition of pERK ChEMBL. 21251822
IC50 (ADMET) = 1177 nM Inhibition of CYP2C19 ChEMBL. 21211972
IC50 (ADMET) = 8300 nM Inhibition of CYP3A4 ChEMBL. 21211972
IC50 (ADMET) > 25000 nM Inhibition of CYP1A2 ChEMBL. 21211972

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

2 literature references were collected for this gene.

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