Detailed information for compound 921880

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.481 | Formula: C20H15N3O4S2
  • H donors: 2 H acceptors: 4 LogP: 3.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSc1nc2c(s1)cccc2)N/N=C/c1c(O)ccc2c1oc(=O)cc2C
  • InChi: 1S/C20H15N3O4S2/c1-11-8-18(26)27-19-12(11)6-7-15(24)13(19)9-21-23-17(25)10-28-20-22-14-4-2-3-5-16(14)29-20/h2-9,24H,10H2,1H3,(H,23,25)/b21-9+
  • InChiKey: CWUYDFJEXQJSSB-ZVBGSRNCSA-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 retinoid X receptor, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha Get druggable targets OG5_130073 All targets in OG5_130073
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi calmodulin, putative 0.0039 0.254 0.5
Trypanosoma brucei calmodulin 0.0039 0.254 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0128 1 1
Entamoeba histolytica calmodulin, putative 0.0039 0.254 0.5
Trypanosoma cruzi calmodulin, putative 0.0039 0.254 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.254 1
Echinococcus multilocularis calmodulin 0.0039 0.2537 0.2644
Onchocerca volvulus 0.0039 0.2537 0.9985
Echinococcus granulosus CalModulin family member cmd 1 0.0039 0.254 0.254
Leishmania major calmodulin, putative 0.0039 0.254 0.5
Trypanosoma cruzi calmodulin 0.0039 0.254 0.5
Echinococcus multilocularis calmodulin 0.0039 0.254 0.2648
Toxoplasma gondii calmodulin, putative 0.0039 0.254 0.5
Schistosoma mansoni calmodulin 0.0039 0.254 0.254
Giardia lamblia Calmodulin 0.0039 0.254 0.5
Trypanosoma cruzi calmodulin, putative 0.0039 0.254 0.5
Trypanosoma brucei calmodulin 0.0039 0.254 0.5
Plasmodium falciparum calmodulin 0.0039 0.254 0.5
Trypanosoma cruzi calmodulin 0.0039 0.254 0.5
Leishmania major calmodulin, putative 0.0039 0.254 0.5
Echinococcus multilocularis CalModulin family member (cmd 1) 0.0039 0.254 0.2648
Echinococcus granulosus calmodulin 0.0039 0.254 0.254
Echinococcus multilocularis calmodulin 0.0039 0.254 0.2648
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0123 0.9594 1
Plasmodium vivax calmodulin, putative 0.0039 0.254 0.5
Echinococcus multilocularis calmodulin 0.0039 0.254 0.2648
Echinococcus granulosus calmodulin 0.0039 0.2537 0.2537
Trypanosoma brucei calmodulin 0.0039 0.254 0.5
Brugia malayi calmodulin 0.0039 0.254 1
Trypanosoma brucei calmodulin 0.0039 0.254 0.5
Echinococcus multilocularis calmodulin 0.0039 0.254 0.2648
Echinococcus granulosus calmodulin 0.0039 0.254 0.254
Onchocerca volvulus Calmodulin homolog 0.0039 0.254 1
Trichomonas vaginalis calmodulin, putative 0.0039 0.254 0.5
Echinococcus multilocularis calmodulin 0.0039 0.254 0.2648
Echinococcus granulosus calmodulin 0.0039 0.254 0.254
Leishmania major calmodulin, putative 0.0039 0.254 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to RXRalpha-LBD (unknown origin) at 10 uM measured up to 201 sec in presence of 9-cis-RA by surface plasma resonance method ChEMBL. 27450787
IC50 (binding) = 2.45 uM Antagonist activity against Myc-tagged RXRalpha ligand binding domain (unknown origin) expressed in human HEK293T cells assessed as inhibition of 9-cis-RA-induced receptor transactivation after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha/RARalpha ligand binding domain (unknown origin) expressed in human HEK293T cells assessed as inhibition of 9-cis-RA/T09-induced receptor transactivation at 2 and 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at 5 and 10 uM after 24 hrs by Western blotting method ChEMBL. 25057340
Inhibition (binding) Antagonist activity against PPARgamma ligand binding domain (unknown origin) expressed in human MCF7 cells assessed as inhibition of ROS-induced receptor transactivation at 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRbeta ligand binding domain (unknown origin) expressed in human HEK293T cells assessed as inhibition of 9-cis-RA-induced receptor transactivation at 2 and 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against estrogen receptor ligand binding domain (unknown origin) expressed in human MCF7 cells assessed as inhibition of propyl pyrazole-induced receptor transactivation at 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha V298S mutant (unknown origin) expressed in human HEK293T cells assessed as inhibition of 9-cis-RA-induced receptor transactivation at 1 to 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha in TNFalpha-stimulated human PC3 cells assessed as inhibition of AKT phosphorylation at 5 and 10 uM pre-treated for 24 hrs before TNFalpha addition by Western blotting method ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha C432W mutant (unknown origin) expressed in human HEK293T cells assessed as inhibition of 9-cis-RA-induced receptor transactivation at 1 to 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha in human HepG2 cells assessed as inhibition of AKT phosphorylation at 5 and 10 uM after 24 hrs by Western blotting method ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha delta80 mutant (unknown origin) expressed in human A549 cells cells assessed as reduction in TNFalpha-induced interaction of Myc-tagged RXRalpha- delta80 with p85alpha by co-immunoprecipitation assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha in human colon cancer cells assessed as inhibition of AKT phosphorylation at 5 and 10 uM after 24 hrs by Western blotting method ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha/LXRalpha ligand binding domain (unknown origin) expressed in human HEK293T cells assessed as inhibition of 9-cis-RA/T09-induced receptor transactivation at 2 and 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha in TNFalpha-stimulated human A549 cells assessed as inhibition of AKT phosphorylation at 5 and 10 uM pre-treated for 24 hrs before TNFalpha addition in presence of RXRalpha siRNA by Western blotting method ChEMBL. 25057340
Inhibition (binding) Antagonist activity against GRalpha ligand binding domain (unknown origin) expressed in human MCF7 cells assessed as inhibition of dexamethasone-induced receptor transactivation at 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha in human A549 cells assessed as inhibition of AKT phosphorylation at 5 and 10 uM after 24 hrs by Western blotting method ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha in TNFalpha-stimulated human A549 cells assessed as inhibition of AKT phosphorylation at 5 and 10 uM pre-treated for 24 hrs before TNFalpha addition by Western blotting method ChEMBL. 25057340
Inhibition (binding) Antagonist activity against Nur77 ligand binding domain (unknown origin) expressed in human MCF7 cells assessed as inhibition of all-trans-RA-induced receptor transactivation at 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRgamma ligand binding domain (unknown origin) expressed in human HEK293T cells assessed as inhibition of 9-cis-RA-induced receptor transactivation at 2 and 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Displacement of [3H]-9-cis-RA from RXRalpha ligand binding pocket (unknown origin) expressed in human HEK293T cells by SPR assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RARgamma ligand binding domain (unknown origin) expressed in human MCF7 cells assessed as inhibition of ATRA-induced receptor transactivation at 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RARalpha ligand binding domain (unknown origin) expressed in human MCF7 cells assessed as inhibition of ATRA-induced receptor transactivation at 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha in TNFalpha-stimulated human HepG2 cells assessed as inhibition of AKT phosphorylation at 5 and 10 uM pre-treated for 24 hrs before TNFalpha addition by Western blotting method ChEMBL. 25057340
Inhibition (binding) Antagonist activity against Myc-tagged RXRalpha ligand binding domain (unknown origin) expressed in human MCF7 cells assessed as inhibition of 9-cis-RA-induced receptor transactivation at 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha in human pancreatic cancer cells assessed as inhibition of AKT phosphorylation at 5 and 10 uM after 24 hrs by Western blotting method ChEMBL. 25057340
Inhibition (binding) Antagonist activity against RXRalpha A272W mutant (unknown origin) expressed in human HEK293T cells assessed as inhibition of 9-cis-RA-induced receptor transactivation at 1 to 10 uM after 18 hrs by luciferase reporter gene based mammalian one-hybrid assay ChEMBL. 25057340
Kd (binding) = 4.88 10'-7M Binding affinity to RXRalpha ligand binding domain (unknown origin) expressed in human HEK293T cells by SPR assay ChEMBL. 25057340

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

2 literature references were collected for this gene.

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