Detailed information for compound 1773182

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.444 | Formula: C25H21FN2O4
  • H donors: 1 H acceptors: 3 LogP: 4.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)NC(=O)[C@@]1(Cc2ccccc2)OC(=O)N(C1=O)[C@@H](c1ccccc1)C
  • InChi: 1S/C25H21FN2O4/c1-17(19-10-6-3-7-11-19)28-23(30)25(32-24(28)31,16-18-8-4-2-5-9-18)22(29)27-21-14-12-20(26)13-15-21/h2-15,17H,16H2,1H3,(H,27,29)/t17-,25-/m1/s1
  • InChiKey: PIMFYUQIXVVZRG-CRICUBBOSA-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 nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus 55 kDa erythrocyte membrane protein 0.0061 0.0095 0.0095
Echinococcus granulosus guanylate kinase 0.0061 0.0095 0.0095
Echinococcus granulosus voltage dependent calcium channel subunit 0.0939 0.7432 0.7432
Echinococcus multilocularis high voltage activated calcium channel beta 0.0522 0.3945 0.3945
Loa Loa (eye worm) peripheral plasma membrane protein CASK 0.0061 0.0095 0.0096
Brugia malayi diacylglycerol acyltransferase 0.0297 0.2063 0.2076
Schistosoma mansoni MAGUK homolog 0.0061 0.0095 0.013
Echinococcus multilocularis MAGUK p55 subfamily 0.0061 0.0095 0.0095
Brugia malayi hypothetical protein 0.0061 0.0095 0.0096
Leishmania major guanylate kinase, putative 0.0061 0.0095 1
Echinococcus granulosus Pfam-B_7491 and Claudin_2 and Pfam-B_38 and Pfam-B_19705 and Pfam-B_6278 and Pfam-B_2154 and Pfam-B_8109 and Pfam-B_19082 domain 0.0741 0.5775 0.5775
Schistosoma mansoni membrane associated guanylate kinase inverted related 0.0061 0.0095 0.013
Echinococcus multilocularis peripheral plasma membrane protein CASK 0.0061 0.0095 0.0095
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0361 0.2604 0.3567
Brugia malayi Voltage-dependent L-type calcium channel beta-2 subunit 0.1238 0.9933 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.1043 0.105
Echinococcus multilocularis high voltage activated calcium channel beta 0.0061 0.0095 0.0095
Mycobacterium leprae Probable guanylate kinase Gmk (GMP kinase). 0.0061 0.0095 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0297 0.2063 1
Onchocerca volvulus 0.0067 0.0143 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0297 0.2063 0.2063
Onchocerca volvulus 0.0067 0.0143 1
Trypanosoma cruzi guanylate kinase, putative 0.0061 0.0095 1
Echinococcus multilocularis MAGUK p55 subfamily 0.0061 0.0095 0.0095
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II 0.0838 0.6584 0.6628
Loa Loa (eye worm) hypothetical protein 0.0247 0.1646 0.1657
Echinococcus multilocularis 0.0061 0.0095 0.0095
Brugia malayi hypothetical protein 0.0067 0.0143 0.0144
Brugia malayi ZU5 domain containing protein 0.0061 0.0095 0.0096
Leishmania major guanylate kinase-like protein 0.0061 0.0095 1
Echinococcus multilocularis 55 kDa erythrocyte membrane protein 0.0061 0.0095 0.0095
Schistosoma mansoni maguk P55 subfamily member 26 0.0061 0.0095 0.013
Echinococcus granulosus disks large 3 0.0061 0.0095 0.0095
Schistosoma mansoni hypothetical protein 0.0067 0.0143 0.0196
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0297 0.2063 1
Echinococcus multilocularis guanylate kinase 0.0061 0.0095 0.0095
Echinococcus granulosus high voltage activated calcium channel beta 0.0061 0.0095 0.0095
Schistosoma mansoni maguk P55 subfamily member 26 0.0061 0.0095 0.013
Echinococcus granulosus disks large 1 0.0061 0.0095 0.0095
Loa Loa (eye worm) hypothetical protein 0.0061 0.0095 0.0096
Echinococcus granulosus high voltage activated calcium channel beta 0.0522 0.3945 0.3945
Loa Loa (eye worm) hypothetical protein 0.0838 0.6584 0.6628
Giardia lamblia Guanylate kinase 0.0061 0.0095 0.5
Schistosoma mansoni maguk P55 subfamily member 35 0.0061 0.0095 0.013
Loa Loa (eye worm) hypothetical protein 0.0067 0.0143 0.0144
Schistosoma mansoni hypothetical protein 0.0403 0.2952 0.4044
Trichomonas vaginalis guanylate kinase, putative 0.0061 0.0095 1
Trypanosoma brucei guanylate kinase, putative 0.0061 0.0095 1
Schistosoma mansoni high voltage-activated calcium channel beta subunit 1 0.0061 0.0095 0.013
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0297 0.2063 1
Schistosoma mansoni mannosidase endo-alpha 0.0061 0.0095 0.013
Schistosoma mansoni cell polarity protein 0.0061 0.0095 0.013
Mycobacterium tuberculosis Probable guanylate kinase Gmk 0.0061 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0143 0.0144
Mycobacterium ulcerans guanylate kinase 0.0061 0.0095 0.5
Echinococcus multilocularis MAGUK p55 subfamily 0.0061 0.0095 0.0095
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0297 0.2063 0.2826
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0923 0.7299 1
Schistosoma mansoni MAGUK homolog 0.0061 0.0095 0.013
Loa Loa (eye worm) voltage-dependent calcium channel beta 2a subunit 0.1238 0.9933 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0095 0.0096
Echinococcus multilocularis disks large 3 0.0061 0.0095 0.0095
Wolbachia endosymbiont of Brugia malayi guanylate kinase 0.0061 0.0095 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0939 0.7432 0.7432
Loa Loa (eye worm) hypothetical protein 0.0067 0.0143 0.0144
Echinococcus granulosus MAGUK p55 subfamily 0.0061 0.0095 0.0095
Echinococcus multilocularis disks large 1 0.0061 0.0095 0.0095
Trypanosoma cruzi guanylate kinase, putative 0.0061 0.0095 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1246 1 1
Brugia malayi abnormal cell lineage protein 2 0.0061 0.0095 0.0096
Echinococcus multilocularis guanylate kinase 0.0061 0.0095 0.0095
Onchocerca volvulus 0.0067 0.0143 1
Brugia malayi Guanylate kinase family protein 0.0061 0.0095 0.0096
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.0838 0.6584 0.6584
Echinococcus multilocularis conserved hypothetical protein 0.0741 0.5775 0.5775
Loa Loa (eye worm) guanylate kinase 0.0061 0.0095 0.0096
Echinococcus granulosus guanylate kinase 0.0061 0.0095 0.0095
Loa Loa (eye worm) hypothetical protein 0.0534 0.4049 0.4076
Treponema pallidum alginate O-acetylation protein (algI) 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.0095 0.0096
Schistosoma mansoni ATP-dependent RNA Helicase 0.0061 0.0095 0.013
Onchocerca volvulus 0.0067 0.0143 1
Entamoeba histolytica guanylate kinase, putative 0.0061 0.0095 1
Echinococcus granulosus MAGUK p55 subfamily 0.0061 0.0095 0.0095
Schistosoma mansoni guanylate kinase 0.0061 0.0095 0.013
Schistosoma mansoni hypothetical protein 0.0067 0.0143 0.0196
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.0838 0.6584 0.6584
Echinococcus granulosus MAGUK p55 subfamily 0.0061 0.0095 0.0095
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0297 0.2063 0.2063
Onchocerca volvulus 0.0061 0.0095 0.6632
Brugia malayi LD36024p 0.0067 0.0143 0.0144
Trichomonas vaginalis calcium/calmodulin-dependent serine protein kinase membrane-associated guanylate kinase, putative 0.0061 0.0095 1
Schistosoma mansoni hypothetical protein 0.0302 0.2108 0.2888
Trichomonas vaginalis discs large, putative 0.0061 0.0095 1
Toxoplasma gondii guanylate kinase family protein 0.0061 0.0095 0.0461
Brugia malayi Cache domain containing protein 0.0534 0.4049 0.4076
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0297 0.2063 1
Chlamydia trachomatis guanylate kinase 0.0061 0.0095 0.5
Brugia malayi guanylate kinase 0.0061 0.0095 0.0096
Brugia malayi Guanylate kinase family protein 0.0061 0.0095 0.0096
Brugia malayi Guanylate kinase family protein 0.0061 0.0095 0.0096
Brugia malayi Peripheral plasma membrane protein CASK 0.0061 0.0095 0.0096
Schistosoma mansoni serine-rich repeat protein 0.0403 0.2952 0.4044
Schistosoma mansoni cell polarity protein 0.0061 0.0095 0.013
Schistosoma mansoni high voltage-activated calcium channel beta subunit 2 0.0522 0.3945 0.5405
Trichomonas vaginalis sap-102, putative 0.0061 0.0095 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0095 0.0096
Loa Loa (eye worm) hypothetical protein 0.0067 0.0143 0.0144
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0297 0.2063 0.2076
Loa Loa (eye worm) guanylate kinase 0.0061 0.0095 0.0096
Trypanosoma brucei guanylate kinase, putative 0.0061 0.0095 1
Schistosoma mansoni hypothetical protein 0.0067 0.0143 0.0196
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.0838 0.6584 0.9021
Echinococcus granulosus peripheral plasma membrane protein CASK 0.0061 0.0095 0.0095
Echinococcus granulosus membrane associated guanylate kinase ww and pdz 0.0061 0.0095 0.0095
Loa Loa (eye worm) lethal(1)discs large-1 tumor suppressor 0.0061 0.0095 0.0096

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.1 uM Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay ChEMBL. 23777778

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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