Detailed information for compound 1052056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.466 | Formula: C21H21FN2O4S
  • H donors: 1 H acceptors: 4 LogP: 2.83 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cc1c2CC[C@H](Cn2c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)F)C
  • InChi: 1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1
  • InChiKey: JTCAGRAKUAAYDY-OAHLLOKOSA-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 cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens prostaglandin D2 receptor 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens prostaglandin D2 receptor (DP) Starlite/ChEMBL References
Homo sapiens thromboxane A2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cytochrome P450 556 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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 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 mexicana 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
Leishmania major 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
Brugia malayi Cytochrome P450 family 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania infantum cytochrome p450-like 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
Leishmania braziliensis cytochrome p450-like protein 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
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
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 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
Trypanosoma brucei cytochrome P450, putative 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
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Echinococcus multilocularis rhodopsin orphan GPCR prostaglandin D2 receptor (DP) 359 aa 312 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0122 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0335 0.0917 0.1159
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0335 0.0917 0.1159
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0335 0.0917 0.0967
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0335 0.0917 0.1159
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0122 0.0154
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0335 0.0917 0.1239
Echinococcus granulosus Nuclear hormone receptor HR96 0.0158 0.0405 0.0511
Loa Loa (eye worm) hypothetical protein 0.0335 0.0917 0.0967
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0122 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Brugia malayi Cytochrome P450 family protein 0.0026 0.0022 0.0024
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0335 0.0917 0.1239
Brugia malayi nuclear hormone receptor 0.3292 0.9487 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0122 0.0165
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0177 0.0459 0.0581
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0335 0.0917 0.0967
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0158 0.0405 0.0511
Loa Loa (eye worm) hypothetical protein 0.3134 0.903 0.9518
Schistosoma mansoni nuclear hormone receptor 0.0158 0.0405 0.0511
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0335 0.0917 0.1239
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0158 0.0405 0.0547
Loa Loa (eye worm) DR-78 0.0158 0.0405 0.0426
Brugia malayi nuclear receptor RXR 0.0158 0.0405 0.0426
Loa Loa (eye worm) nuclear receptor nhr-7B 0.3292 0.9487 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Onchocerca volvulus 0.0335 0.0917 0.0534
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0122 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Brugia malayi Steroid receptor seven-up type 2 0.0335 0.0917 0.0967
Loa Loa (eye worm) hypothetical protein 0.0177 0.0459 0.0484
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0335 0.0917 0.1159
Schistosoma mansoni RAR-like nuclear receptor 0.0335 0.0917 0.1159
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0335 0.0917 0.0967
Brugia malayi Nuclear hormone receptor E75 0.0158 0.0405 0.0426
Brugia malayi ecdysteroid receptor 0.0335 0.0917 0.0967
Loa Loa (eye worm) CYP4Cod1 0.0026 0.0022 0.0024
Brugia malayi hypothetical protein 0.0177 0.0459 0.0484
Schistosoma mansoni thyroid hormone receptor 0.0335 0.0917 0.1159
Brugia malayi Nuclear hormone receptor-like 1 0.0177 0.0459 0.0484
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0335 0.0917 0.0967
Onchocerca volvulus Protein ultraspiracle homolog 0.0335 0.0917 0.0534
Brugia malayi nuclear hormone receptor family member nhr-6 0.0158 0.0405 0.0426
Schistosoma mansoni nuclear receptor nhr-48 0.0158 0.0405 0.0511
Schistosoma mansoni retinoic acid receptor RXR 0.2748 0.7912 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0158 0.0405 0.0511
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0158 0.0405 0.0547
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0335 0.0917 0.0967
Brugia malayi Cytochrome P450 family protein 0.0026 0.0022 0.0024
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0022 0.0024
Echinococcus granulosus thyroid hormone receptor alpha 0.0158 0.0405 0.0511
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0177 0.0459 0.0621
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0335 0.0917 0.1159
Echinococcus multilocularis FTZ F1 alpha 0.0335 0.0917 0.1239
Schistosoma mansoni nuclear receptor 0.0158 0.0405 0.0511
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0177 0.0459 0.0581
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0177 0.0459 0.0581
Schistosoma mansoni nuclear receptor 0.0158 0.0405 0.0511
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0122 1
Brugia malayi orphan nuclear receptor NR2E1 0.0158 0.0405 0.0426
Loa Loa (eye worm) hypothetical protein 0.0177 0.0459 0.0484
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0335 0.0917 0.1239
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0335 0.0917 0.0967
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0022 0.0024
Onchocerca volvulus Bile acid receptor homolog 0.0335 0.0917 0.0534
Schistosoma mansoni nuclear hormone receptor 0.0335 0.0917 0.1159
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0335 0.0917 0.1239
Loa Loa (eye worm) nuclear receptor NHR-67 0.0158 0.0405 0.0426
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0158 0.0405 0.0511
Echinococcus multilocularis ecdysone induced protein 78C 0.0335 0.0917 0.1239
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0335 0.0917 0.0967
Brugia malayi hypothetical protein 0.0158 0.0405 0.0426
Trypanosoma brucei cytochrome P450, putative 0.0026 0.0022 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0335 0.0917 0.0967
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0335 0.0917 0.0967
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0335 0.0917 0.0967
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0122 1
Brugia malayi conserved hypotetical protein 0.0158 0.0405 0.0426
Schistosoma mansoni steroid hormone receptor ad4bp 0.0335 0.0917 0.1159
Loa Loa (eye worm) hypothetical protein 0.0335 0.0917 0.0967
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0158 0.0405 0.0547
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0335 0.0917 0.0967
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0177 0.0459 0.0484
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0158 0.0405 0.0511
Loa Loa (eye worm) hypothetical protein 0.0177 0.0459 0.0484
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0335 0.0917 0.0967
Echinococcus multilocularis thyroid hormone receptor alpha 0.0335 0.0917 0.1239
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Brugia malayi hypothetical protein 0.0158 0.0405 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0335 0.0917 0.0967
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0335 0.0917 0.0967
Loa Loa (eye worm) hypothetical protein 0.0335 0.0917 0.0967
Echinococcus granulosus ecdysone induced protein 78C 0.0335 0.0917 0.1159
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0335 0.0917 0.1159
Brugia malayi nuclear receptor RXR 0.0177 0.0459 0.0484
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0335 0.0917 0.1159
Brugia malayi nuclear hormone receptor family member odr-7 0.0158 0.0405 0.0426
Brugia malayi hypothetical protein 0.0177 0.0459 0.0484
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.0022 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.2571 0.7399 1
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.0317 0.0334
Brugia malayi Nuclear hormone receptor E75 0.0158 0.0405 0.0426
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0335 0.0917 0.1159
Loa Loa (eye worm) hypothetical protein 0.0335 0.0917 0.0967
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Brugia malayi ecdysone receptor 0.0158 0.0405 0.0426
Loa Loa (eye worm) hypothetical protein 0.0335 0.0917 0.0967
Brugia malayi MH2 domain containing protein 0.0128 0.0317 0.0334
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Schistosoma mansoni zinc finger protein 0.0158 0.0405 0.0511
Brugia malayi nuclear receptor NHR-88 0.0158 0.0405 0.0426
Schistosoma mansoni thyroid hormone receptor 0.0335 0.0917 0.1159
Echinococcus multilocularis nuclear receptor nhr 48 0.0158 0.0405 0.0547
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0335 0.0917 0.0967
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0335 0.0917 0.0967
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0158 0.0405 0.0547
Echinococcus granulosus Nuclear hormone receptor HR96 0.0158 0.0405 0.0511
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0158 0.0405 0.0426
Brugia malayi photoreceptor-specific nuclear receptor 0.0335 0.0917 0.0967
Echinococcus granulosus FTZ F1 alpha 0.0335 0.0917 0.1159
Loa Loa (eye worm) hypothetical protein 0.0177 0.0459 0.0484
Loa Loa (eye worm) steroid hormone receptor 0.0335 0.0917 0.0967
Brugia malayi tailless protein 0.0158 0.0405 0.0426
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0335 0.0917 0.0967
Loa Loa (eye worm) cytochrome P450 family protein 0.0038 0.0059 0.0062
Brugia malayi Nuclear hormone receptor-like 1 0.0177 0.0459 0.0484
Loa Loa (eye worm) hypothetical protein 0.0158 0.0405 0.0426
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0335 0.0917 0.1159
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0122 1
Schistosoma mansoni nuclear hormone receptor 0.0158 0.0405 0.0511
Brugia malayi nuclear hormone receptor 0.0335 0.0917 0.0967
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.0317 0.0334
Brugia malayi steroid hormone receptor 0.0335 0.0917 0.0967
Schistosoma mansoni coup transcription factor 0.0335 0.0917 0.1159
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0335 0.0917 0.1159
Brugia malayi nuclear receptor NHR-67 0.0158 0.0405 0.0426
Loa Loa (eye worm) hypothetical protein 0.0335 0.0917 0.0967
Loa Loa (eye worm) hypothetical protein 0.0335 0.0917 0.0967
Brugia malayi Nuclear hormone receptor-like 1 0.0335 0.0917 0.0967
Loa Loa (eye worm) hypothetical protein 0.0177 0.0459 0.0484
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.0022 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.2748 0.7912 1
Brugia malayi Cytochrome P450 family protein 0.0038 0.0059 0.0062
Leishmania major cytochrome p450-like protein 0.0026 0.0022 0.1832
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0335 0.0917 0.1159
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0335 0.0917 0.1239
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0335 0.0917 0.0967
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0026 0.0022 0.1832
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0335 0.0917 0.0967
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0335 0.0917 0.1159
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0122 0.0154
Loa Loa (eye worm) hypothetical protein 0.0335 0.0917 0.0967
Echinococcus granulosus nuclear receptor nhr 48 0.0158 0.0405 0.0511
Loa Loa (eye worm) nuclear hormone receptor 0.0158 0.0405 0.0426
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0335 0.0917 0.0967
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0335 0.0917 0.0967
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0122 0.0154

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 0.7 % Induction of CYP3A4 activity in cryopreserved human hepatocytes at 10 uM using midazolam as substrate after 2 days relative to rifampicin ChEMBL. 19608418
Activity (ADMET) = 20 % Inhibition of human CYP3A4-mediated degradation of testosterone to 6-beta-hydroxytestosterone at 10 uM ChEMBL. 21106375
EC50 (binding) > 30 uM Induction of pregnane X receptor ChEMBL. 21106375
Emax (functional) = -7 % Inverse agonist activity at human CRTH2 expressed in chinese hamster CHO cells by [35S]GTPgamma binding assay relative to control ChEMBL. 21916510
IC50 (functional) = 2.2 nM Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular shape change by EOS assay ChEMBL. 21185722
IC50 (functional) = 2.2 nM Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change ChEMBL. 21106375
IC50 (binding) = 2.2 nM Inhibition of CRTH2 in human whole blood ChEMBL. 22224640
IC50 (functional) = 2.2 nM Inhibition of PGD2-induced eosinophil shape change in human whole blood ChEMBL. 21515053
IC50 (binding) = 2.7 nM Displacement of [3H]PGD2 from human CRTH2 expressed in HEK293 cells after 60 mins by liquid scintillation counting ChEMBL. 22224640
IC50 (functional) = 3 nM Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay ChEMBL. 21185722
IC50 (functional) = 3 nM Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation ChEMBL. 21106375
IC50 (functional) = 3 nM Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay ChEMBL. 21515053
IC50 (binding) = 6 nM Displacement of [3H]PGD2 from human prostaglandin D2 receptor ChEMBL. 19608418
IC50 (binding) = 20 nM Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin ChEMBL. 19608418
IC50 (binding) = 1 uM Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane ChEMBL. 19608418
IC50 (ADMET) = 5 uM Inhibition of human CYP2C9 ChEMBL. 19608418
IC50 (ADMET) = 7 uM Inhibition of human CYP3A4 ChEMBL. 19608418
IC50 (ADMET) = 9 uM Inhibition of CYP2C9 ChEMBL. 21515053
IC50 (ADMET) = 9.4 uM Inhibition of CYP2C9 ChEMBL. 21185722
IC50 (ADMET) = 9.4 uM Inhibition of CYP2C9 ChEMBL. 21106375
IC50 (ADMET) > 30 uM Inhibition of human CYP2D6 ChEMBL. 19608418
IC50 (ADMET) = 34 uM Inhibition of CYP3A4 ChEMBL. 21185722
IC50 (ADMET) = 34 uM Inhibition of CYP3A4 ChEMBL. 21106375
IC50 (ADMET) = 34 uM Inhibition of CYP3A4 ChEMBL. 21515053
IC50 (binding) > 100 uM Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane ChEMBL. 19608418
IC50 (binding) > 100 uM Displacement of [3H]iloprost from human prostacyclin receptor expressed in human 293 cell membrane ChEMBL. 19608418
IC50 (ADMET) > 100 uM Inhibition of CYP2D6 ChEMBL. 21106375
Ki (binding) = 2.5 nM Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay ChEMBL. 21185722
Ki (binding) = 2.5 nM Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay ChEMBL. 21106375
Ki (binding) = 2.5 nM Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay ChEMBL. 21515053
Ki (binding) = 373 nM Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay ChEMBL. 21185722
Ki (binding) = 373 nM Binding affinity to prostanoid DP1 receptor ChEMBL. 21106375
Ki (binding) = 3804 nM Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay ChEMBL. 21185722
Ki (binding) = 3804 nM Binding affinity to thromboxane receptor ChEMBL. 21106375
Ki (binding) > 39 uM Inhibition of human ERG ChEMBL. 21106375

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21515053

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

6 literature references were collected for this gene.

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