Detailed information for compound 1845922

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.341 | Formula: C19H14N4O
  • H donors: 1 H acceptors: 3 LogP: 3.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nccc(n1)c1cn(c2c1cccc2)C(=O)c1ccccc1
  • InChi: 1S/C19H14N4O/c20-19-21-11-10-16(22-19)15-12-23(17-9-5-4-8-14(15)17)18(24)13-6-2-1-3-7-13/h1-12H,(H2,20,21,22)
  • InChiKey: IADVBWKEPBOCRQ-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 dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum Serine/threonine-protein kinase minibrain, putative Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum expressed protein Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania donovani serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901

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
Loa Loa (eye worm) hypothetical protein 0.0128 0.8643 1
Mycobacterium leprae Polyketide synthase Pks13 0.0114 0.7476 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0081 0.4752 0.6337
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0071 0.3948 0.528
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0081 0.4752 0.6357
Mycobacterium ulcerans polyketide synthase Pks13 0.0114 0.7476 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0081 0.4752 0.6357
Mycobacterium ulcerans thioesterase 0.0063 0.3311 0.443
Mycobacterium ulcerans Type I modular polyketide synthase 0.0076 0.4361 0.5834
Entamoeba histolytica protein kinase domain containing protein 0.0108 0.6976 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0076 0.4361 0.4361
Mycobacterium leprae Probable polyketide synthase Pks1 0.0081 0.4752 0.6337
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0049 0.2149 0.2574
Mycobacterium ulcerans thioesterase TesA 0.0063 0.3311 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0062 0.3214 0.4299
Mycobacterium ulcerans polyketide synthase 0.0081 0.4752 0.6357
Mycobacterium tuberculosis Probable thioesterase TesA 0.0063 0.3311 0.443
Mycobacterium ulcerans Type I modular polyketide synthase 0.0076 0.4361 0.5834
Mycobacterium ulcerans polyketide synthase 0.0076 0.4361 0.5834
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0114 0.7476 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0114 0.7476 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0108 0.6976 0.7831
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0076 0.4361 0.5834
Onchocerca volvulus 0.0133 0.9025 0.9285
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0061 0.3131 0.4155
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0074 0.4168 0.5576
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0081 0.4752 0.6357
Entamoeba histolytica protein kinase, putative 0.0108 0.6976 0.5
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0024 0.0042 0.0056
Loa Loa (eye worm) hypothetical protein 0.0043 0.1592 0.0823
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0076 0.4361 0.5834
Loa Loa (eye worm) hypothetical protein 0.0107 0.693 0.7771
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0031 0.061 0.0817
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0043 0.1644 0.2199
Brugia malayi Protein kinase domain containing protein 0.0108 0.6976 0.6976
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0076 0.4361 0.581
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0063 0.3311 0.4398
Mycobacterium ulcerans polyketide synthase Pks9 0.005 0.2228 0.2981
Entamoeba histolytica hypothetical protein 0.0108 0.6976 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0061 0.3131 0.4188
Onchocerca volvulus Fatty acid synthase homolog 0.0137 0.9416 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0081 0.4752 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0108 0.6976 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.005 0.2228 0.2981
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0076 0.4361 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0061 0.3131 0.4188
Toxoplasma gondii type I fatty acid synthase, putative 0.0054 0.2547 0.3708
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0026 0.0229 0.0306
Mycobacterium ulcerans Type I modular polyketide synthase 0.0076 0.4361 0.5834
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.6976 0.5
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0108 0.6976 0.5
Loa Loa (eye worm) hypothetical protein 0.0107 0.693 0.7771
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.6976 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0074 0.4168 0.5576
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.005 0.2228 0.2941
Schistosoma mansoni serine/threonine protein kinase 0.0108 0.6976 0.5
Entamoeba histolytica protein kinase, putative 0.0108 0.6976 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0081 0.4752 0.6357
Brugia malayi AMP-binding enzyme family protein 0.0071 0.3948 0.3948
Loa Loa (eye worm) fatty acid synthase 0.0075 0.4277 0.4318
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0081 0.4752 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0076 0.4361 0.5834
Echinococcus granulosus dual specificity 0.0108 0.6976 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0071 0.3948 0.3889
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0055 0.2588 0.3461
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0076 0.4361 0.5834
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0081 0.4752 0.6357
Mycobacterium ulcerans fatty acid synthase Fas 0.0024 0.0042 0.0056
Echinococcus multilocularis dual specificity 0.0108 0.6976 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 106 % Cytotoxicity against human SH-SY5Y cells assessed as cell viability at 30 uM after 24 hrs by MTT assay relative to control ChEMBL. 26048785
IC50 (functional) Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by Alamar Blue assay ChEMBL. No reference
IC50 (functional) = 4.942 Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC assessed as parasite growth inhibition measured as LDH activity after 72 hrs by plate reader analysis ChEMBL. 26005918
IC50 (binding) = 3.1 uM Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP ChEMBL. 26048785
IC50 (functional) = 4.58 uM Antimicrobial activity against Plasmodium falciparum W2 after 72 hrs by LDH activity assay ChEMBL. No reference
IC50 (functional) = 11.42 uM Antimicrobial activity against Plasmodium falciparum D6 after 72 hrs by LDH activity assay ChEMBL. No reference
IC50 (ADMET) > 80 uM Cytotoxicity against human HepG2 cells after 48 hrs by Neutral Red assay ChEMBL. No reference
IC90 (functional) Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by Alamar Blue assay ChEMBL. No reference
Inhibition (binding) = 35.3 % Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate at 0.5 uM after 30 mins by P81 membrane assay in presence of [33P]-g-ATP relative to control ChEMBL. 26048785

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 26005918

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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