Detailed information for compound 1714284

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.397 | Formula: C20H22F2N2O3
  • H donors: 0 H acceptors: 2 LogP: 4.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CC[C@H]2[C@H](C1)CCCC2
  • InChi: 1S/C20H22F2N2O3/c21-16-6-3-7-17(22)19(16)26-12-15-10-18(23-27-15)20(25)24-9-8-13-4-1-2-5-14(13)11-24/h3,6-7,10,13-14H,1-2,4-5,8-9,11-12H2/t13-,14-/m0/s1
  • InChiKey: LCLQCLHYYOPUJR-KBPBESRZSA-N  


Substructure search Similarity search

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 TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi fatty acid desaturase, putative 0.2881 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0077 0.0084
Leishmania major fatty-acid desaturase, putative 0.2881 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.2656 0.9215 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0126 0.176
Brugia malayi acyl-CoA desaturase 0.2656 0.9215 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0225 0.0719 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0144 0.0156
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0225 0.0719 1
Brugia malayi Fatty acid desaturase family protein 0.0225 0.0719 0.078
Onchocerca volvulus 0.2881 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0201 0.0218
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0201 0.2793
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0077 0.0084
Loa Loa (eye worm) RNA binding protein 0.0076 0.0201 0.0218
Mycobacterium tuberculosis Probable conserved membrane protein 0.0225 0.0719 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0126 0.176
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0201 0.2793
Loa Loa (eye worm) fatty acid desaturase 0.0225 0.0719 0.078
Mycobacterium ulcerans hypothetical protein 0.0225 0.0719 0.5
Onchocerca volvulus 0.2881 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0201 0.2793
Loa Loa (eye worm) fatty acid desaturase 0.0225 0.0719 0.078
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0144 0.0156
Trypanosoma cruzi fatty acid desaturase, putative 0.2656 0.9215 0.9154
Brugia malayi Delta5 fatty acid desaturase 0.0225 0.0719 0.078
Echinococcus granulosus Fatty acid desaturase type 1 0.0225 0.0719 1
Loa Loa (eye worm) acyl-CoA desaturase 0.2656 0.9215 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0225 0.0719 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0144 0.0156
Loa Loa (eye worm) FAT-3 protein 0.0225 0.0719 0.078
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0144 0.0156
Schistosoma mansoni fatty acid desaturase 0.0225 0.0719 1
Brugia malayi RNA binding protein 0.0076 0.0201 0.0218
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0126 0.176
Plasmodium falciparum stearoyl-CoA desaturase 0.2656 0.9215 0.5
Mycobacterium ulcerans electron transfer protein FdxB 0.0225 0.0719 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0201 0.2793
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0126 0.0137
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0126 0.176
Schistosoma mansoni hypothetical protein 0.0041 0.0077 0.1075
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0225 0.0719 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.0201 0.2793
Mycobacterium ulcerans hypothetical protein 0.0225 0.0719 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0201 0.0218
Trypanosoma cruzi fatty acid desaturase, putative 0.2656 0.9215 0.9154
Trypanosoma brucei fatty acid desaturase, putative 0.2881 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0201 0.0218
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0126 0.176
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0201 0.2793
Loa Loa (eye worm) hypothetical protein 0.0225 0.0719 0.078
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0225 0.0719 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0225 0.0719 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0126 0.0137
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0201 0.2793
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0225 0.0719 0.5
Brugia malayi TAR-binding protein 0.0076 0.0201 0.0218
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0126 0.176
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0225 0.0719 0.5
Brugia malayi Fatty acid desaturase family protein 0.0225 0.0719 0.078
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0225 0.0719 0.5
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0225 0.0719 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0225 0.0719 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0126 0.176

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0501 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 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) 11.2202 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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