Detailed information for compound 316478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.283 | Formula: C16H14F3NO2
  • H donors: 0 H acceptors: 2 LogP: 3.34 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(c2cccc(c2)C(F)(F)F)C(=O)[C@@H]2[C@H]1C1CCC2C1
  • InChi: 1S/C16H14F3NO2/c17-16(18,19)10-2-1-3-11(7-10)20-14(21)12-8-4-5-9(6-8)13(12)15(20)22/h1-3,7-9,12-13H,4-6H2/t8?,9?,12-,13+
  • InChiKey: RKWDVHZCIMPDHQ-FNSGDYKBSA-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 androgen receptor 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
Schistosoma mansoni hypothetical protein 0.018 0.4643 0.487
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0362 0.9843 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0331 0.8964 0.9082
Echinococcus granulosus traf and tnf receptor associated protein 0.0368 1 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0331 0.8964 0.8898
Echinococcus granulosus transcription factor Dp 1 0.0192 0.4981 0.4662
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0271 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0114 0.2774 0.2315
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0597 0.0068
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1018 0.1018
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1018 0.078
Echinococcus multilocularis geminin 0.018 0.4643 0.4302
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0331 0.8964 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0271 0.5
Schistosoma mansoni hypothetical protein 0.018 0.4643 0.487
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0271 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0331 0.8964 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.054 0.054
Loa Loa (eye worm) hypothetical protein 0.0036 0.054 0.0281
Echinococcus granulosus geminin 0.018 0.4643 0.4302
Echinococcus multilocularis transcription factor Dp 1 0.0192 0.4981 0.4662
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0331 0.8964 1
Brugia malayi hypothetical protein 0.0038 0.0597 0.0597
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0331 0.8964 0.8898
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0331 0.8964 0.8964
Toxoplasma gondii endonuclease/exonuclease/phosphatase family protein 0.0357 0.9693 1
Brugia malayi hypothetical protein 0.0027 0.0271 0.0271
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0331 0.8964 1
Echinococcus multilocularis traf and tnf receptor associated protein 0.0368 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0114 0.2774 0.2652
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0331 0.8964 1
Schistosoma mansoni hypothetical protein 0.0038 0.0597 0.0068
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0331 0.8964 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1018 0.1018
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0106 0.2522 0.2047
Loa Loa (eye worm) hypothetical protein 0.0053 0.1018 0.078

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.056 uM.hr AUC (0 to 6 hrs) in BALB/c mouse at 1.0 mmol/kg, po ChEMBL. 18291644
AUC (ADMET) = 0.056 uM.hr AUC (0 to 6 hrs) in BALB/c mouse at 1.0 mmol/kg, po ChEMBL. 18291644
Cmax (ADMET) = 0.023 uM Cmax in BALB/c mouse at 1.0 mmol/kg, po ChEMBL. 18291644
Cmax (ADMET) = 0.023 uM Cmax in BALB/c mouse at 1.0 mmol/kg, po ChEMBL. 18291644
IC50 (functional) 0 nM Inhibitory concentration against growth of the human prostate cancer cell line MDAMB-PCa2b containing L701H and T877A mutants of Androgen receptor; Not tested ChEMBL. 15603960
IC50 (functional) = 7 nM Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay ChEMBL. 15603960
IC50 (functional) = 7 nM Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay ChEMBL. 15603960
IC50 (functional) = 12 nM Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay ChEMBL. 15603960
IC50 (functional) = 12 nM Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay ChEMBL. 15603960
IC50 (functional) = 127 nM Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay ChEMBL. 15603960
IC50 (functional) = 127 nM Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay ChEMBL. 15603960
IC50 (functional) = 152 nM Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay ChEMBL. 18291644
IC50 (functional) = 152 nM Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay ChEMBL. 18291644
IC50 (functional) = 205 nM Inhibition of L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation ChEMBL. 15603960
IC50 (functional) = 205 nM Inhibition of L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation ChEMBL. 15603960
IC50 (functional) = 317 nM Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay ChEMBL. 15603960
IC50 (functional) = 317 nM Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay ChEMBL. 15603960
Ki (binding) = 2 nM Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells ChEMBL. 15603960
Ki (binding) = 2 nM Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells ChEMBL. 15603960
Ki (binding) = 3.4 nM Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells ChEMBL. 15603960
Ki (binding) = 3.4 nM Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells ChEMBL. 15603960
Ki (binding) = 319 nM Inhibition of [3H]-DHT binding to androgen receptor of MDA-453 cells ChEMBL. 15603960
Ki (binding) = 319 nM Inhibition of [3H]-DHT binding to androgen receptor of MDA-453 cells ChEMBL. 15603960
Ki (binding) = 360 nM Displacement of [3H]DHT from human androgen receptor in MDA453 cells ChEMBL. 18291644
Ki (binding) = 360 nM Displacement of [3H]DHT from human androgen receptor in MDA453 cells ChEMBL. 18291644
Ki (binding) = 1615 nM Inhibition of [3H]-DHT binding to androgen receptor of MDA-453 cells ChEMBL. 15603960
Ki (binding) = 1615 nM Inhibition of [3H]-DHT binding to androgen receptor of MDA-453 cells ChEMBL. 15603960
Tmax (ADMET) = 0.5 hr Tmax in BALB/c mouse at 1.0 mmol/kg, po ChEMBL. 18291644
Tmax (ADMET) = 0.5 hr Tmax in BALB/c mouse at 1.0 mmol/kg, po ChEMBL. 18291644

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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