Detailed information for compound 1321112

Basic information

Technical information
  • TDR Targets ID: 1321112
  • Name: S-(fluoromethyl) (6S,8S,9S,10S,11S,13S,14R,16 R,17R)-6,9-difluoro-11-hydroxy-17-(3-hydroxy- 2-oxopropyl)-10,13,16-trimethyl-3-oxo-6,7,8,1 1,12,14,15,16-octahydrocyclopenta[a]phenanthr ene-17-carbothioate
  • MW: 500.571 | Formula: C25H31F3O5S
  • H donors: 2 H acceptors: 5 LogP: 2.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: FCSC(=O)[C@]1(CC(=O)CO)[C@H](C)C[C@H]2[C@]1(C)C[C@H](O)[C@@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
  • InChi: 1S/C25H31F3O5S/c1-13-6-16-17-8-19(27)18-7-14(30)4-5-22(18,2)25(17,28)20(32)10-23(16,3)24(13,9-15(31)11-29)21(33)34-12-26/h4-5,7,13,16-17,19-20,29,32H,6,8-12H2,1-3H3/t13-,16-,17+,19+,20+,22+,23+,24+,25-/m1/s1
  • InChiKey: RZXNVYCLMORIIB-GWGIEUKWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • S-(fluoromethyl) (6S,8S,9S,10S,11S,13S,14R,16R,17R)-6,9-difluoro-11-hydroxy-17-(3-hydroxy-2-oxo-propyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
  • (6S,8S,9S,10S,11S,13S,14R,16R,17R)-6,9-difluoro-11-hydroxy-17-(3-hydroxy-2-oxopropyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic acid S-(fluoromethyl) ester
  • (6S,8S,9S,10S,11S,13S,14R,16R,17R)-6,9-difluoro-11-hydroxy-17-(3-hydroxy-2-keto-propyl)-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic acid S-(fluoromethyl) ester
  • NCGC00025343-01
  • Tocris-2007

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0038 0.4499 0.4399
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.4069 0.4069
Echinococcus multilocularis RUN 0.0024 0.171 0.1558
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.7265 0.7265
Echinococcus granulosus RUN 0.0024 0.171 0.1558
Schistosoma mansoni tar DNA-binding protein 0.0067 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0016 0.018 1
Schistosoma mansoni hypothetical protein 0.0024 0.171 0.1558
Brugia malayi exodeoxyribonuclease III family protein 0.0016 0.018 0.018
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.7265 0.7265
Schistosoma mansoni hypothetical protein 0.0017 0.036 0.0184
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.036 0.0184
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0038 0.4499 0.4399
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0038 0.4499 0.4499
Schistosoma mansoni lipoxygenase 0.0067 0.9894 0.9892
Loa Loa (eye worm) hypothetical protein 0.0024 0.171 0.171
Brugia malayi Doublecortin family protein 0.0024 0.171 0.171
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0038 0.4499 0.4499
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0038 0.4499 0.4399
Loa Loa (eye worm) TAR-binding protein 0.0067 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.036 0.0184
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0016 0.018 1
Schistosoma mansoni hypothetical protein 0.0036 0.4069 0.3961
Schistosoma mansoni lipoxygenase 0.0024 0.171 0.1558
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.9894 0.9892
Brugia malayi RNA recognition motif domain containing protein 0.0067 1 1
Schistosoma mansoni tar DNA-binding protein 0.0067 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.4499 0.4399
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.171 0.1558
Onchocerca volvulus 0.0024 0.171 0.5
Brugia malayi Latrophilin receptor protein 2 0.0017 0.036 0.036
Echinococcus multilocularis GPCR, family 2 0.0017 0.036 0.0184
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.171 0.1558
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.171 0.1558
Schistosoma mansoni tar DNA-binding protein 0.0067 1 1
Schistosoma mansoni tar DNA-binding protein 0.0067 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.036 0.0184
Schistosoma mansoni loxhd1 0.0024 0.171 0.1558
Brugia malayi hypothetical protein 0.0024 0.171 0.171
Schistosoma mansoni rab6-interacting 0.0024 0.171 0.1558
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0016 0.018 0.018
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.4499 0.4399
Echinococcus granulosus tar DNA binding protein 0.0067 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0016 0.018 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.036 0.0184
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0038 0.4499 0.4399
Brugia malayi TAR-binding protein 0.0067 1 1
Toxoplasma gondii exonuclease III APE 0.0016 0.018 0.5
Schistosoma mansoni polycystin 1-related 0.0024 0.171 0.1558
Loa Loa (eye worm) hypothetical protein 0.0024 0.171 0.171
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.9894 0.9892
Loa Loa (eye worm) hypothetical protein 0.0036 0.4069 0.4069
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0016 0.018 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.036 0.036
Onchocerca volvulus 0.0024 0.171 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.171 1
Trichomonas vaginalis ap endonuclease, putative 0.0016 0.018 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.4499 0.4399
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.171 0.1558
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0016 0.018 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0016 0.018 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.171 0.1558
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0016 0.018 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0016 0.018 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0016 0.018 1
Loa Loa (eye worm) RNA binding protein 0.0067 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.7265 0.7265
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.036 0.036
Treponema pallidum exodeoxyribonuclease (exoA) 0.0016 0.018 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.7265 0.7265
Brugia malayi hypothetical protein 0.0024 0.171 0.171
Schistosoma mansoni hypothetical protein 0.0017 0.036 0.0184
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0016 0.018 1
Schistosoma mansoni rab6-interacting 0.0024 0.171 0.1558
Schistosoma mansoni tar DNA-binding protein 0.0067 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.036 0.036
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.036 0.0184
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0.171 1
Echinococcus granulosus GPCR family 2 0.0017 0.036 0.0184
Schistosoma mansoni hypothetical protein 0.0017 0.036 0.0184
Echinococcus multilocularis tar DNA binding protein 0.0067 1 1
Loa Loa (eye worm) doublecortin family protein 0.0024 0.171 0.171
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.171 0.1558

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.584893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (ADMET) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (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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