Detailed information for compound 1393878

Basic information

Technical information
  • TDR Targets ID: 1393878
  • Name: 2-furan-2-yl-6-methyl-4,4-bis(trifluoromethyl )-1H-pyrimidine-5-carbonitrile
  • MW: 323.194 | Formula: C12H7F6N3O
  • H donors: 1 H acceptors: 1 LogP: 2.57 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1=C(C)N=C(NC1(C(F)(F)F)C(F)(F)F)c1ccco1
  • InChi: 1S/C12H7F6N3O/c1-6-7(5-19)10(11(13,14)15,12(16,17)18)21-9(20-6)8-3-2-4-22-8/h2-4H,1H3,(H,20,21)
  • InChiKey: ZSODHQBFQAGQMY-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(2-furyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
  • MLS000050757
  • SMR000078303
  • 2-(2-furyl)-6-methyl-4,4-bis(trifluoromethyl)-1,4-dihydro-5-pyrimidinecarbonitrile
  • STOCK4S-02859

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric 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
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
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
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) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Echinococcus multilocularis roundabout 2 0.0306 0.3811 0.3491
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3035 0.2675
Brugia malayi hypothetical protein 0.0365 0.6007 1
Schistosoma mansoni neuroglian 0.0306 0.3811 0.3238
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0254 0.1835 0.1413
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4022 1
Echinococcus granulosus titin 0.0252 0.1793 0.1369
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0254 0.1835 0.1413
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4022 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4022 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0306 0.3811 0.4789
Echinococcus multilocularis roundabout 2 0.0471 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0413 0.1027
Loa Loa (eye worm) hypothetical protein 0.0272 0.2509 0.361
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0252 0.1793 0.2302
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0413 0.1027
Brugia malayi Fibronectin type III domain containing protein 0.0365 0.6007 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0219 0.0533 0.0044
Echinococcus multilocularis roundabout 2 0.0306 0.3811 0.3491
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0306 0.3811 0.5988
Schistosoma mansoni cell adhesion molecule 0.0419 0.8024 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.6007 1
Loa Loa (eye worm) hypothetical protein 0.0272 0.2509 0.361
Schistosoma mansoni ephrin receptor 0.0258 0.202 0.0364
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3035 0.2675
Brugia malayi Immunoglobulin I-set domain containing protein 0.0365 0.6007 1
Onchocerca volvulus 0.0252 0.1793 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0306 0.3811 0.3491
Schistosoma mansoni cell adhesion molecule 0.0306 0.3811 0.3238
Echinococcus granulosus neuroglian 0.0306 0.3811 0.3491
Echinococcus granulosus roundabout 2 0.0306 0.3811 0.3491
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0254 0.1835 0.2379
Echinococcus granulosus nephrin 0.0252 0.1793 0.1369
Echinococcus granulosus titin 0.0252 0.1793 0.1369
Loa Loa (eye worm) hypothetical protein 0.0306 0.3811 0.5988
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4022 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0278 0.2736 0.4024
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0306 0.3811 0.5988
Loa Loa (eye worm) hypothetical protein 0.0252 0.1793 0.2302
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0306 0.3811 0.3491
Echinococcus multilocularis titin 0.0252 0.1793 0.1369
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0258 0.202 0.1608
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0306 0.3811 0.3491
Brugia malayi hypothetical protein 0.0286 0.3035 0.2947
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0306 0.3811 0.3491
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0252 0.1793 0.2302
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0252 0.1793 0.2302
Schistosoma mansoni nephrin 0.0417 0.7982 0.9933
Schistosoma mansoni nephrin 0.0306 0.3811 0.3238
Echinococcus multilocularis neuroglian 0.0306 0.3811 0.3491
Loa Loa (eye worm) CAMK protein kinase 0.0252 0.1793 0.2302
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.4022 0.5288
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0252 0.1793 0.1369
Loa Loa (eye worm) hypothetical protein 0.0252 0.1793 0.2302
Schistosoma mansoni cell adhesion molecule 0.0306 0.3811 0.3238
Loa Loa (eye worm) hypothetical protein 0.0365 0.6007 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.4022 0.6373
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0306 0.3811 0.3491
Loa Loa (eye worm) projectin 0.0252 0.1793 0.2302
Brugia malayi Immunoglobulin I-set domain containing protein 0.0306 0.3811 0.4789
Echinococcus granulosus contactin 0.0306 0.3811 0.3491
Onchocerca volvulus 0.0252 0.1793 1
Echinococcus granulosus roundabout 2 0.0306 0.3811 0.3491
Brugia malayi Immunoglobulin I-set domain containing protein 0.0254 0.1835 0.01
Loa Loa (eye worm) hypothetical protein 0.0365 0.6007 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4022 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0258 0.202 0.1608
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0306 0.3811 0.3238
Brugia malayi Immunoglobulin I-set domain containing protein 0.0278 0.2736 0.2237
Onchocerca volvulus 0.0252 0.1793 1
Echinococcus multilocularis transfer RNA-Phe 0.0252 0.1793 0.1369
Loa Loa (eye worm) hypothetical protein 0.0286 0.3035 0.4571
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0252 0.1793 0.2302
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4022 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0306 0.3811 0.4789

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0316 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) 19.9526 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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