Detailed information for compound 944386

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 662.675 | Formula: C30H26F4N4O5S2
  • H donors: 1 H acceptors: 7 LogP: 3.58 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cccc(c1)S(=O)(=O)N1c2ccc(cc2C2(C1C1CC1)CCS(=O)(=O)CC2)C(=O)NCc1ncc(cc1F)C(F)(F)F
  • InChi: 1S/C30H26F4N4O5S2/c31-24-14-21(30(32,33)34)16-36-25(24)17-37-28(39)20-6-7-26-23(13-20)29(8-10-44(40,41)11-9-29)27(19-4-5-19)38(26)45(42,43)22-3-1-2-18(12-22)15-35/h1-3,6-7,12-14,16,19,27H,4-5,8-11,17H2,(H,37,39)
  • InChiKey: SVNOMGQUPJFQLS-UHFFFAOYSA-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 gonadotropin-releasing hormone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GnHR receptor homolog Get druggable targets OG5_131719 All targets in OG5_131719
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
Mycobacterium ulcerans hypothetical protein 0.0073 0 0.5
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0095 0.0446 1
Brugia malayi Cation transporter family protein 0.0095 0.0446 0.0455
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0073 0 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.0495 0.853 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0446 0.0523
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0073 0 0.5
Onchocerca volvulus 0.0095 0.0446 0.0446
Mycobacterium ulcerans electron transfer protein FdxB 0.0073 0 0.5
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0073 0 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.0495 0.853 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0073 0 0.5
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0073 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0495 0.853 0.853
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0495 0.853 0.5
Leishmania major fatty-acid desaturase, putative 0.0567 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0567 1 1
Brugia malayi GnHR receptor homolog 0.0558 0.982 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0446 0.0523
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0073 0 0.5
Onchocerca volvulus 0.0095 0.0446 0.0446
Onchocerca volvulus 0.0095 0.0446 0.0446
Brugia malayi acyl-CoA desaturase 0.0495 0.853 0.8686
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0073 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0495 0.853 0.853
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0095 0.0446 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0073 0 0.5
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0073 0 0.5
Onchocerca volvulus 0.0567 1 1
Onchocerca volvulus 0.0567 1 1
Echinococcus granulosus Fatty acid desaturase type 1 0.0073 0 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0216 0.0253
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0073 0 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0073 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0073 0 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.0567 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.107 uM Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay ChEMBL. 25516782
IC50 (binding) = 2.31 uM Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay ChEMBL. 25516782

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

1 literature reference was collected for this gene.

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