Detailed information for compound 1866958

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 724.187 | Formula: C34H37ClF3N3O7S
  • H donors: 3 H acceptors: 6 LogP: 9.49 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.COc1cc(Cl)c(cc1c1nc(sc1CCC1CCCCC1)NC(=O)c1cc2c(n1CC(=O)O)c(C)cc(c2)C)OC
  • InChi: 1S/C32H36ClN3O5S.C2HF3O2/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39);(H,6,7)
  • InChiKey: UJGBTZUTZSMGCO-UHFFFAOYSA-N  


Substructure search Similarity search

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 factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 1 1
Schistosoma mansoni jun-related protein 0.0082 0.774 1
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.0476 0.0476
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0.0476 0.0476
Loa Loa (eye worm) hypothetical protein 0.0021 0.0476 0.0474
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0.0476 0.0476
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 0.8515 0.8515
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0.0476 0.0476
Loa Loa (eye worm) hypothetical protein 0.0021 0.0476 0.0474
Echinococcus multilocularis FTZ F1 alpha 0.0021 0.0476 0.0476
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.0476 0.0474
Schistosoma mansoni nuclear hormone receptor 0.0021 0.0476 0.0614
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0476 0.0476
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.0476 0.0476
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.0476 0.0474
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0021 0.0476 0.0476
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.0018 0.0023
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0476 0.0614
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0476 0.0476
Brugia malayi nuclear hormone receptor 0.0021 0.0476 0.0476
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0021 0.0476 0.0476
Onchocerca volvulus 0.008 0.7409 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0476 0.0476
Echinococcus multilocularis jun protein 0.0101 1 1
Echinococcus granulosus jun protein 0.0101 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0476 0.0474
Brugia malayi steroid hormone receptor 0.0021 0.0476 0.0476
Brugia malayi nuclear receptor NHR-88 0.0021 0.0476 0.0476
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0021 0.0476 0.0614
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0021 0.0476 0.0614
Schistosoma mansoni hypothetical protein 0.0082 0.774 1
Echinococcus multilocularis Ankyrin 0.0018 0.0018 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0476 0.0476
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.0476 0.0476
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0021 0.0476 0.0614
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.0476 0.0476
Echinococcus granulosus FTZ F1 alpha 0.0021 0.0476 0.0476
Brugia malayi hypothetical protein 0.008 0.7409 0.7409
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0021 0.0476 0.0476
Echinococcus granulosus nuclear factor of activated T cells 5 0.0089 0.8515 0.8515
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0476 0.0476
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.0476 0.0474
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0.0476 0.0476
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0476 0.0476
Brugia malayi ecdysteroid receptor 0.0021 0.0476 0.0476
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0476 0.0614
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.0476 0.0474
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0476 0.0476
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0021 0.0476 0.0476
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0021 0.0476 0.0614
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.0476 0.0474
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0.0476 0.0476
Loa Loa (eye worm) hypothetical protein 0.0021 0.0476 0.0474
Echinococcus multilocularis thyroid hormone receptor alpha 0.0021 0.0476 0.0476
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0021 0.0476 0.0476
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.0476 0.0476
Schistosoma mansoni retinoic acid receptor RXR 0.0021 0.0476 0.0614
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.0476 0.0474
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.0476 0.0476
Loa Loa (eye worm) hypothetical protein 0.0099 0.9669 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0476 0.0474
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.0476 0.0474
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0476 0.0476
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.0476 0.0474
Schistosoma mansoni steroid hormone receptor ad4bp 0.0021 0.0476 0.0614
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.0476 0.0476
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0476 0.0476
Loa Loa (eye worm) hypothetical protein 0.0021 0.0476 0.0474
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0021 0.0476 0.0614
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.0476 0.0476
Loa Loa (eye worm) hypothetical protein 0.0021 0.0476 0.0474
Schistosoma mansoni coup transcription factor 0.0021 0.0476 0.0614
Echinococcus granulosus Ankyrin 0.0018 0.0018 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0476 0.0476
Echinococcus multilocularis ecdysone induced protein 78C 0.0021 0.0476 0.0476
Loa Loa (eye worm) hypothetical protein 0.0021 0.0476 0.0474
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0476 0.0476
Schistosoma mansoni RAR-like nuclear receptor 0.0021 0.0476 0.0614
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0476 0.0614
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.0476 0.0476

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6512 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1951 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.8706 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.8706 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.0512 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.0255 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.5052 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (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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