Detailed information for compound 1413333

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.372 | Formula: C20H17FN4O3
  • H donors: 2 H acceptors: 2 LogP: 3.39 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N=C(NNC(=O)c1cccnc1Oc1ccccc1)COc1ccc(cc1)F
  • InChi: 1S/C20H17FN4O3/c21-14-8-10-15(11-9-14)27-13-18(22)24-25-19(26)17-7-4-12-23-20(17)28-16-5-2-1-3-6-16/h1-12H,13H2,(H2,22,24)(H,25,26)
  • InChiKey: LWUOWKBITMYKMJ-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 glucosidase, beta, acid Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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) O-glycosyl hydrolase family 30 protein 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
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
Brugia malayi O-Glycosyl hydrolase family 30 protein 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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423

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
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0147 0.0545
Onchocerca volvulus 0.0954 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0147 0.0545
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0547 0.4567 0.3659
Brugia malayi LBP/BPI 0.0407 0.2701 0.1481
Loa Loa (eye worm) hypothetical protein 0.0407 0.2701 0.1481
Onchocerca volvulus 0.0954 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1432 0.5301
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0954 1 1
Onchocerca volvulus 0.0407 0.2701 0.2701
Onchocerca volvulus 0.0547 0.4567 0.4567
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0547 0.4567 0.3659
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1432 0.5301
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1432 0.5301
Loa Loa (eye worm) hypothetical protein 0.0407 0.2701 0.1481
Loa Loa (eye worm) hypothetical protein 0.0954 1 1
Onchocerca volvulus 0.0954 1 1
Brugia malayi hypothetical protein 0.0547 0.4567 0.3659
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0954 1 1
Onchocerca volvulus 0.0954 1 1
Onchocerca volvulus 0.0547 0.4567 0.4567
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.2701 0.1481
Loa Loa (eye worm) hypothetical protein 0.0547 0.4567 0.3659
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0547 0.4567 0.3659
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1432 0.5301
Onchocerca volvulus 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0547 0.4567 0.3659
Brugia malayi hypothetical protein 0.0547 0.4567 0.3659
Brugia malayi hypothetical protein 0.0407 0.2701 0.1481
Onchocerca volvulus 0.0954 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1432 0.5301
Onchocerca volvulus 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0547 0.4567 0.3659
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0547 0.4567 0.3659
Loa Loa (eye worm) hypothetical protein 0.0547 0.4567 0.3659
Trichomonas vaginalis conserved hypothetical protein 0.0407 0.2701 1
Loa Loa (eye worm) hypothetical protein 0.0547 0.4567 0.3659
Loa Loa (eye worm) hypothetical protein 0.0407 0.2701 0.1481
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0547 0.4567 0.3659
Onchocerca volvulus 0.0954 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1432 0.5301

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0586 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) 0.5012 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) = 2.5119 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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