Detailed information for compound 1451483

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.403 | Formula: C22H18N4O3
  • H donors: 3 H acceptors: 4 LogP: 3.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(=O)N)Nc1nnc(c2c1cccc2)c1ccc(cc1)O
  • InChi: 1S/C22H18N4O3/c1-29-19-11-8-14(12-18(19)21(23)28)24-22-17-5-3-2-4-16(17)20(25-26-22)13-6-9-15(27)10-7-13/h2-12,27H,1H3,(H2,23,28)(H,24,26)
  • InChiKey: LGIAETWKSXMAPI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prion protein Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens EYA transcriptional coactivator and phosphatase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Schistosoma mansoni eyes absent homolog Get druggable targets OG5_129664 All targets in OG5_129664
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_129664 All targets in OG5_129664
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni glutaminase 0.033 0.6657 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.1267 0.1267
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0074 0.0475 0.0475
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0163 0.2637 0.4385
Echinococcus granulosus geminin 0.0205 0.3634 0.6406
Brugia malayi MH2 domain containing protein 0.0377 0.778 0.778
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6217 0.8546
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0074 0.0475 0.1803
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0163 0.2637 0.4385
Schistosoma mansoni choline o-acyltransferase 0.0074 0.0475 0.0071
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0074 0.0475 0.0879
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.6217 0.6217
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.1231 0.1231
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0163 0.2637 0.4879
Loa Loa (eye worm) MH2 domain-containing protein 0.0377 0.778 0.778
Loa Loa (eye worm) hypothetical protein 0.0072 0.0431 0.0431
Schistosoma mansoni hypothetical protein 0.0205 0.3634 0.5144
Schistosoma mansoni hypothetical protein 0.0205 0.3634 0.5144
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0475 0.0879
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0163 0.2637 1
Mycobacterium ulcerans glutaminase 0.033 0.6657 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6217 0.8546
Brugia malayi glutaminase DH11.1 0.033 0.6657 0.6657
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.3633 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.1231 0.1231
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0475 0.0879
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0074 0.0475 0.0879
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0475 0.0879
Loa Loa (eye worm) choline O-acetyltransferase 0.0074 0.0475 0.0475
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0074 0.0475 0.0879
Loa Loa (eye worm) transcription factor SMAD2 0.0377 0.778 0.778
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0278 0.5406 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.3899 0.0878
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0278 0.5406 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.6217 0.6217
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.1231 0.1231
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.0475 0.0475
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6217 0.8546
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0074 0.0475 0.0879
Loa Loa (eye worm) hypothetical protein 0.0106 0.1267 0.1267
Loa Loa (eye worm) glutaminase 0.033 0.6657 0.6657
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0278 0.5406 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0163 0.2637 0.2637
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.3899 0.0878
Schistosoma mansoni choline o-acyltransferase 0.0074 0.0475 0.0071
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0278 0.5406 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6217 0.8546
Brugia malayi Choline O-acetyltransferase 0.0074 0.0475 0.0475
Loa Loa (eye worm) glutaminase 2 0.033 0.6657 0.6657
Schistosoma mansoni eyes absent homolog 0.0106 0.1267 0.1343
Plasmodium vivax ataxin-2 like protein, putative 0.0054 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0074 0.0475 0.0879
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0074 0.0475 0.1803
Brugia malayi hypothetical protein 0.0106 0.1267 0.1267
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0278 0.5406 1
Loa Loa (eye worm) hypothetical protein 0.0469 1 1
Brugia malayi Choline O-acetyltransferase 0.0074 0.0475 0.0475
Trichomonas vaginalis glutaminase, putative 0.033 0.6657 1
Trypanosoma brucei hypothetical protein, conserved 0.0074 0.0475 0.1803
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0475 0.0879
Leishmania major carnitine/choline acetyltransferase, putative 0.0074 0.0475 0.0879
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0074 0.0475 0.1803
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.0431 0.0431
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6217 0.8546
Toxoplasma gondii LsmAD domain-containing protein 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.1231 0.1231
Echinococcus multilocularis geminin 0.0205 0.3634 0.6406
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.6217 0.8546
Leishmania major carnitine palmitoyltransferase-like protein 0.0163 0.2637 0.4879
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0163 0.2637 0.2637
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0475 0.0879
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0074 0.0475 0.0475

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0.75913 uM PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 15.104 uM PubChem BioAssay. qHTS for Inhibitors of the Phosphatase Activity of Eya2: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (binding) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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