Detailed information for compound 1050832

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.454 | Formula: C20H20FN3O4S
  • H donors: 1 H acceptors: 5 LogP: 2.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cn1c2CC[C@H](Cc2c2c1nccc2)N(S(=O)(=O)c1ccc(cc1)F)C
  • InChi: 1S/C20H20FN3O4S/c1-23(29(27,28)15-7-4-13(21)5-8-15)14-6-9-18-17(11-14)16-3-2-10-22-20(16)24(18)12-19(25)26/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,25,26)/t14-/m1/s1
  • InChiKey: DBIFFPLSGSBZGY-CQSZACIVSA-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 prostaglandin D2 receptor 2 Starlite/ChEMBL References
Homo sapiens prostaglandin D2 receptor (DP) 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis rhodopsin orphan GPCR prostaglandin D2 receptor (DP) 359 aa 312 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0182 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0046 0.0046
Schistosoma mansoni importin beta-1 0.0057 0.0222 0.0658
Echinococcus granulosus GTP binding nuclear protein Ran 0.0042 0.0136 0.0403
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0182 0.0538
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0131 0.064 0.064
Trypanosoma brucei importin beta-1 subunit, putative 0.0057 0.0222 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0612 0.3379 0.3379
Loa Loa (eye worm) hypothetical protein 0.0025 0.004 0.004
Schistosoma mansoni ran 0.0042 0.0136 0.0403
Onchocerca volvulus 0.0131 0.064 0.6245
Loa Loa (eye worm) hypothetical protein 0.0126 0.0615 0.0615
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0844 0.4698 0.4698
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.0087 0.0257
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0182 1
Plasmodium vivax importin-beta 2, putative 0.0057 0.0222 0.0222
Echinococcus granulosus lamin 0.0055 0.0207 0.0612
Loa Loa (eye worm) macrophage migration inhibitory factor 0.1775 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.025 0.1318 0.1318
Brugia malayi Importin beta-1 subunit 0.0057 0.0222 0.0222
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0105 0.576
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0182 0.0538
Echinococcus granulosus tar DNA binding protein 0.0193 0.0994 0.2942
Echinococcus granulosus snurportin 1 0.0612 0.3379 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0071 0.0298 0.0882
Onchocerca volvulus Huntingtin homolog 0.0126 0.0615 0.5905
Brugia malayi N-terminal motif family protein 0.0179 0.0917 0.0917
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0079 0.0346 0.1023
Schistosoma mansoni ran 0.0042 0.0136 0.0403
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0105 0.0105
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0182 0.0538
Brugia malayi secreted modular calcium-binding protein 1 0.0131 0.064 0.064
Schistosoma mansoni zinc finger protein 0.0038 0.0115 0.034
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0042 0.0136 0.0403
Brugia malayi Bromodomain containing protein 0.0075 0.0324 0.0324
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0182 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.025 0.1318 0.1318
Loa Loa (eye worm) hypothetical protein 0.0131 0.064 0.064
Entamoeba histolytica hypothetical protein 0.0046 0.0161 0.0161
Echinococcus granulosus lamin dm0 0.0055 0.0207 0.0612
Trichomonas vaginalis ran, putative 0.0042 0.0136 0.0136
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0193 0.0994 0.0994
Onchocerca volvulus 0.0055 0.0207 0.0374
Trypanosoma cruzi ISWI complex protein 0.003 0.0067 0.3693
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0182 0.0538
Schistosoma mansoni hypothetical protein 0.0079 0.0346 0.1023
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0182 0.0182
Schistosoma mansoni hypothetical protein 0.0079 0.0346 0.1023
Brugia malayi PHD-finger family protein 0.0049 0.0175 0.0175
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.0046 0.0136
Brugia malayi intermediate filament protein 0.0055 0.0207 0.0207
Loa Loa (eye worm) pigment dispersing factor receptor c 0.025 0.1318 0.1318
Schistosoma mansoni tar DNA-binding protein 0.0193 0.0994 0.2942
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0182 0.0182
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0079 0.0346 0.1023
Loa Loa (eye worm) latrophilin receptor protein 2 0.0079 0.0346 0.0346
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0105 0.0105
Schistosoma mansoni hypothetical protein 0.0079 0.0346 0.1023
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0079 0.0346 0.1023
Loa Loa (eye worm) hypothetical protein 0.0131 0.064 0.064
Echinococcus multilocularis survival motor neuron protein 1 0.0244 0.1284 0.3799
Trichomonas vaginalis conserved hypothetical protein 0.1775 1 1
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0062 0.0062
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0044 0.0148 0.0439
Leishmania major macrophage migration inhibitory factor-like protein 0.1775 1 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.064 0.064
Onchocerca volvulus Huntingtin homolog 0.0126 0.0615 0.5905
Schistosoma mansoni hypothetical protein 0.0175 0.089 0.2635
Loa Loa (eye worm) hypothetical protein 0.0025 0.004 0.004
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0042 0.0136 0.0136
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0105 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0071 0.0298 0.0882
Brugia malayi latrophilin 2 splice variant baaae 0.0171 0.0868 0.0868
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0182 0.0182
Echinococcus granulosus methyl CpG binding domain protein 2 0.0034 0.0087 0.0257
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0105 0.4712
Echinococcus multilocularis snurportin 1 0.0612 0.3379 1
Echinococcus multilocularis GPCR, family 2 0.0079 0.0346 0.1023
Brugia malayi hypothetical protein 0.0244 0.1284 0.1284
Loa Loa (eye worm) hypothetical protein 0.008 0.0352 0.0352
Onchocerca volvulus 0.0131 0.064 0.6245
Leishmania major macrophage migration inhibitory factor-like protein 0.1775 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0087 0.0087
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0182 0.0182
Plasmodium vivax macrophage migration inhibitory factor, putative 0.1775 1 1
Trypanosoma cruzi ISWI complex protein 0.003 0.0067 0.3693
Brugia malayi RNA recognition motif domain containing protein 0.0193 0.0994 0.0994
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0182 0.0182
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0105 0.0105
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0034 0.0087 0.0257
Trypanosoma brucei importin beta-1 subunit, putative 0.0057 0.0222 1
Schistosoma mansoni lamin 0.0055 0.0207 0.0612
Entamoeba histolytica Ran family GTPase 0.0042 0.0136 0.0136
Schistosoma mansoni survival motor neuron protein 0.005 0.0179 0.053
Loa Loa (eye worm) inositol-1 0.0037 0.0105 0.0105
Brugia malayi Intermediate filament tail domain containing protein 0.0055 0.0207 0.0207
Onchocerca volvulus 0.0131 0.064 0.6245
Schistosoma mansoni lamin 0.0055 0.0207 0.0612
Brugia malayi Bromodomain containing protein 0.0147 0.0735 0.0735
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0087 0.0257
Brugia malayi TAR-binding protein 0.0193 0.0994 0.0994
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0087 0.0257
Loa Loa (eye worm) hypothetical protein 0.025 0.1318 0.1318
Leishmania major importin beta-1 subunit, putative 0.0046 0.0161 0.0161
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.1775 1 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0042 0.0136 0.0136
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0105 0.0105
Loa Loa (eye worm) thyroglobulin type-1 repeat family protein 0.0131 0.064 0.064
Trypanosoma brucei protein kinase, putative 0.005 0.0182 0.8182
Loa Loa (eye worm) intermediate filament protein 0.0055 0.0207 0.0207
Echinococcus granulosus fetal alzheimer antigen falz 0.0044 0.0148 0.0439
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0046 0.0161 0.0161
Schistosoma mansoni tar DNA-binding protein 0.0193 0.0994 0.2942
Echinococcus granulosus GPCR family 2 0.0079 0.0346 0.1023
Loa Loa (eye worm) RNA binding protein 0.0193 0.0994 0.0994
Loa Loa (eye worm) hypothetical protein 0.0139 0.0687 0.0687
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0182 0.0182
Schistosoma mansoni hypothetical protein 0.0171 0.0868 0.2568
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0046 0.0161 0.0161
Loa Loa (eye worm) PHD-finger family protein 0.0041 0.0127 0.0127
Echinococcus multilocularis lamin 0.0055 0.0207 0.0612
Loa Loa (eye worm) hypothetical protein 0.0131 0.064 0.064
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0087 0.0257
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0055 0.0207 0.0207
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.0087 0.0257
Schistosoma mansoni tar DNA-binding protein 0.0193 0.0994 0.2942
Brugia malayi Inositol-1 0.0037 0.0105 0.0105
Schistosoma mansoni intermediate filament proteins 0.0055 0.0207 0.0612
Brugia malayi RNA binding protein 0.0193 0.0994 0.0994
Loa Loa (eye worm) bromodomain containing protein 0.0035 0.0094 0.0094
Schistosoma mansoni hypothetical protein 0.0612 0.3379 1
Toxoplasma gondii HEAT repeat-containing protein 0.0057 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0057 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0054 0.0201 0.0201
Leishmania major hypothetical protein, conserved 0.003 0.0067 0.0067
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0105 1
Echinococcus granulosus zinc finger protein 0.0038 0.0115 0.034
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.1775 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0234 0.1228 0.1228
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0117 0.0564 0.1669
Onchocerca volvulus 0.0131 0.064 0.6245
Echinococcus multilocularis tar DNA binding protein 0.0193 0.0994 0.2942
Brugia malayi hypothetical protein 0.0126 0.0615 0.0615
Loa Loa (eye worm) thyroglobulin type-1 repeat family protein 0.0131 0.064 0.064
Brugia malayi RNA, U transporter 1 0.0163 0.0824 0.0824
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0182 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0117 0.0564 0.1669
Trypanosoma brucei ISWI complex protein 0.003 0.0067 0.3021
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0105 0.031
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0182 0.0182
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0182 0.0538
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0105 0.031
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0179 0.0179
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.1775 1 1
Plasmodium falciparum macrophage migration inhibitory factor 0.1775 1 1
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0042 0.0136 0.6124
Echinococcus multilocularis zinc finger protein 0.0038 0.0115 0.034
Schistosoma mansoni zinc finger protein 0.003 0.0067 0.0199
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0042 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0126 0.0615 0.0615
Brugia malayi Latrophilin receptor protein 2 0.0079 0.0346 0.0346
Echinococcus multilocularis lamin dm0 0.0055 0.0207 0.0612
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0079 0.0346 0.1023
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0087 0.0257
Schistosoma mansoni hypothetical protein 0.003 0.0067 0.0199
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.0046 0.0136
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0042 0.0136 0.7486
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0044 0.0148 0.0439
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0042 0.0136 0.7486
Loa Loa (eye worm) hypothetical protein 0.0171 0.0868 0.0868
Schistosoma mansoni hypothetical protein 0.0041 0.0127 0.0375
Loa Loa (eye worm) TAR-binding protein 0.0193 0.0994 0.0994
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0042 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0079 0.0346 0.0346
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0079 0.0346 0.0346
Brugia malayi MAP kinase sur-1 0.005 0.0182 0.0182
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0042 0.0136 0.0136
Onchocerca volvulus 0.0055 0.0207 0.0374
Echinococcus multilocularis importin subunit beta 1 0.0057 0.0222 0.0658
Loa Loa (eye worm) hypothetical protein 0.0075 0.0325 0.0325
Echinococcus granulosus geminin 0.0175 0.089 0.2635
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0182 0.0182
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0105 0.0105
Schistosoma mansoni tar DNA-binding protein 0.0193 0.0994 0.2942
Giardia lamblia Macrophage migration inhibitory factor 0.1775 1 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.0083 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0179 0.0917 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0182 0.8182
Brugia malayi follicle stimulating hormone receptor 0.0234 0.1228 0.1228
Echinococcus granulosus intermediate filament protein 0.0055 0.0207 0.0612
Echinococcus multilocularis musashi 0.0055 0.0207 0.0612
Loa Loa (eye worm) hypothetical protein 0.0179 0.0917 0.0917
Trypanosoma cruzi importin beta-1 subunit, putative 0.0046 0.0161 0.8829
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.0346 0.1023
Echinococcus granulosus survival motor neuron protein 1 0.0244 0.1284 0.3799
Schistosoma mansoni inositol monophosphatase 0.0037 0.0105 0.031
Echinococcus multilocularis geminin 0.0175 0.089 0.2635
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0042 0.0136 0.0136
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0844 0.4698 0.4698
Trichomonas vaginalis importin beta-1, putative 0.0046 0.0161 0.0161
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0105 0.0105
Leishmania major GTP-binding protein, putative 0.0042 0.0136 0.0136
Schistosoma mansoni hypothetical protein 0.005 0.0179 0.053
Schistosoma mansoni inositol monophosphatase 0.0037 0.0105 0.031
Loa Loa (eye worm) hypothetical protein 0.0055 0.0207 0.0207
Plasmodium falciparum importin beta, putative 0.0057 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0244 0.1284 0.1284
Schistosoma mansoni bromodomain containing protein 0.0124 0.0604 0.1787
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0131 0.064 0.064
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0062 0.0062
Schistosoma mansoni hypothetical protein 0.0175 0.089 0.2635
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0083 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.0084 0.0373 0.0373
Schistosoma mansoni tar DNA-binding protein 0.0193 0.0994 0.2942
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0105 0.576
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0131 0.064 0.064
Echinococcus granulosus importin subunit beta 1 0.0057 0.0222 0.0658

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 2.8 % Induction of CYP3A4 activity in cryopreserved human hepatocytes at 10 uM using midazolam as substrate after 2 days relative to rifampicin ChEMBL. 19608418
IC50 (binding) = 457 nM Displacement of [3H]PGD2 from human prostaglandin D2 receptor ChEMBL. 19608418
IC50 (binding) = 1337 nM Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin ChEMBL. 19608418
IC50 (binding) = 9 uM Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane ChEMBL. 19608418
IC50 (ADMET) > 30 uM Inhibition of human CYP3A4 ChEMBL. 19608418
IC50 (ADMET) > 30 uM Inhibition of human CYP2C9 ChEMBL. 19608418
IC50 (ADMET) > 30 uM Inhibition of human CYP2D6 ChEMBL. 19608418
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

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

1 literature reference was collected for this gene.

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