Detailed information for compound 372835

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.909 | Formula: C27H18ClFN4O2
  • H donors: 3 H acceptors: 3 LogP: 5.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)NC(=O)c1ccccc1Cl
  • InChi: 1S/C27H18ClFN4O2/c28-21-7-3-1-5-19(21)26(34)31-18-13-14-23-24(15-18)33-25(32-23)16-9-11-17(12-10-16)30-27(35)20-6-2-4-8-22(20)29/h1-15H,(H,30,35)(H,31,34)(H,32,33)
  • InChiKey: PGEMDJKAVJEXMB-UHFFFAOYSA-N  

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 nuclear receptor subfamily 2, group E, member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135311 All targets in OG5_135311
Brugia malayi photoreceptor-specific nuclear receptor Get druggable targets OG5_135311 All targets in OG5_135311

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Nuclear hormone receptor family member nhr-49 nuclear receptor subfamily 2, group E, member 3 410 aa 384 aa 28.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis voltage dependent calcium channel 0.0329 1 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0329 1 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0329 1 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0329 1 1
Loa Loa (eye worm) calcium channel 0.0329 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.02 0.5199 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0139 0.2942 0.2717
Echinococcus multilocularis voltage dependent calcium channel 0.0329 1 1
Loa Loa (eye worm) hypothetical protein 0.0297 0.8824 0.8824
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0329 1 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0329 1 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0329 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.031 0.031
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0329 1 1
Loa Loa (eye worm) hypothetical protein 0.0329 1 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0329 1 1
Echinococcus granulosus voltage dependent calcium channel 0.0329 1 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.02 0.5199 0.5
Loa Loa (eye worm) voltage-dependent calcium channel 0.0069 0.031 0.031
Toxoplasma gondii transporter, cation channel family protein 0.0069 0.031 1
Schistosoma mansoni voltage-gated cation channel 0.0329 1 0.5
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0329 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 170 nM Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells ChEMBL. 16879962
EC50 (functional) = 170 nM Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells ChEMBL. 16879962
EC50 (functional) = 270 nM Agonist activity at NR2E3 by beta lactamase transactivation assay ChEMBL. 16879962
EC50 (functional) = 270 nM Agonist activity at NR2E3 by beta lactamase transactivation assay ChEMBL. 16879962

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.