Detailed information for compound 1088149

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.466 | Formula: C25H17F4NO3S
  • H donors: 1 H acceptors: 3 LogP: 6.98 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)F)Cc1ccccc1c1cccc(c1)OC(F)(F)F
  • InChi: 1S/C25H17F4NO3S/c26-18-10-8-15(9-11-18)24-21(14-23(31)32)34-22(30-24)13-17-4-1-2-7-20(17)16-5-3-6-19(12-16)33-25(27,28)29/h1-12H,13-14H2,(H,31,32)
  • InChiKey: GLTDPYBJGLZZJF-UHFFFAOYSA-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

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
Echinococcus multilocularis tumor protein p63 0.0326 0.3255 0.3255
Echinococcus multilocularis fatty acid binding protein FABP2 0.0133 0.1125 0.1125
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0435 0.2388
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.012 0.0389
Loa Loa (eye worm) hypothetical protein 0.0067 0.0394 0.07
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.012 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.012 0.0213
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0348 0.1912
Brugia malayi beta-lactamase family protein 0.0042 0.012 0.0213
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.0733 0.1303
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.012 0.0389
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.012 1
Onchocerca volvulus 0.0048 0.0184 0.9619
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0435 0.2388
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.012 0.012
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0266 0.2594 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0394 0.07
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0435 1
Leishmania major hypothetical protein, conserved 0.0042 0.012 0.1558
Loa Loa (eye worm) hypothetical protein 0.0144 0.125 0.222
Mycobacterium leprae conserved hypothetical protein 0.0042 0.012 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.0733 0.1303
Loa Loa (eye worm) inositol-1 0.0036 0.0061 0.0109
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0042 0.012 0.0213
Echinococcus granulosus muscleblind protein 0.0144 0.125 0.3839
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.012 0.0657
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.2227 0.6843
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.012 0.1558
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0061 0.5
Brugia malayi TAR-binding protein 0.0062 0.0348 0.0619
Loa Loa (eye worm) hypothetical protein 0.0233 0.2227 0.3957
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein 0.0542 0.5628 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0187 0.0332
Echinococcus granulosus tumor protein p63 0.0326 0.3255 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0348 0.1912
Mycobacterium ulcerans beta-lactamase 0.0042 0.012 0.1558
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0061 0.0061
Echinococcus granulosus fatty acid binding protein FABP2 0.0066 0.0384 0.1179
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0435 0.1614
Mycobacterium tuberculosis Conserved protein 0.0042 0.012 0.0389
Brugia malayi beta-lactamase family protein 0.0042 0.012 0.0213
Toxoplasma gondii ABC1 family protein 0.0042 0.012 0.1558
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0348 0.0619
Brugia malayi Muscleblind-like protein 0.0144 0.125 0.222
Echinococcus granulosus tar DNA binding protein 0.0062 0.0348 0.107
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.012 1
Schistosoma mansoni fatty acid binding protein 0.0133 0.1125 0.6178
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.012 1
Brugia malayi hypothetical protein 0.0233 0.2227 0.3957
Echinococcus multilocularis muscleblind protein 1 0.0144 0.125 0.125
Loa Loa (eye worm) hypothetical protein 0.0042 0.012 0.0213
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.012 0.0389
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.012 0.0368
Echinococcus granulosus fatty acid binding protein FABP2 0.0133 0.1125 0.3457
Schistosoma mansoni hypothetical protein 0.0196 0.1821 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0348 0.0619
Mycobacterium tuberculosis Conserved protein 0.0042 0.012 0.0389
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.012 0.0389
Mycobacterium ulcerans lipase LipD 0.0042 0.012 0.1558
Brugia malayi MH2 domain containing protein 0.0138 0.1183 0.2102
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0435 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0435 0.0435
Loa Loa (eye worm) RNA binding protein 0.0062 0.0348 0.0619
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.012 1
Schistosoma mansoni hypothetical protein 0.0048 0.0184 0.1011
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.1183 0.2102
Brugia malayi beta-lactamase 0.0042 0.012 0.0213
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.1183 0.2102
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0435 1
Echinococcus multilocularis fatty acid binding protein FABP2 0.0133 0.1125 0.1125
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0348 0.1912
Loa Loa (eye worm) hypothetical protein 0.0042 0.012 0.0213
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0435 1
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.0542 0.5628 1
Echinococcus granulosus fatty acid binding protein FABP2 0.0133 0.1125 0.3457
Schistosoma mansoni survival motor neuron protein 0.0048 0.0184 0.1011
Echinococcus granulosus geminin 0.0196 0.1821 0.5595
Echinococcus multilocularis fatty acid binding protein FABP2 0.0066 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0042 0.012 0.0213
Echinococcus granulosus fatty acid binding protein, adipocyte 0.0066 0.0384 0.1179
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0061 0.5
Echinococcus multilocularis muscleblind protein 0.0144 0.125 0.125
Schistosoma mansoni inositol monophosphatase 0.0036 0.0061 0.0338
Onchocerca volvulus 0.0048 0.0187 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0184 0.0327
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0348 0.0619
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0348 0.1912
Plasmodium vivax hypothetical protein, conserved 0.0042 0.012 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0435 1
Echinococcus multilocularis geminin 0.0196 0.1821 0.1821
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0187 0.1025
Loa Loa (eye worm) hypothetical protein 0.0042 0.012 0.0213
Mycobacterium tuberculosis Conserved protein 0.0042 0.012 0.0389
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.2227 0.2227
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0348 0.1912
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0435 0.1336
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.012 0.0657
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.012 0.0389
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.012 1
Loa Loa (eye worm) beta-lactamase 0.0042 0.012 0.0213
Schistosoma mansoni hypothetical protein 0.0196 0.1821 1
Brugia malayi Inositol-1 0.0036 0.0061 0.0109
Loa Loa (eye worm) hypothetical protein 0.0144 0.125 0.222
Trichomonas vaginalis esterase, putative 0.0042 0.012 1
Schistosoma mansoni fatty acid binding protein 0.0133 0.1125 0.6178
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.012 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.012 0.0213
Mycobacterium ulcerans hypothetical protein 0.0042 0.012 0.1558
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.012 0.0389
Loa Loa (eye worm) hypothetical protein 0.0097 0.0733 0.1303
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.012 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.012 0.0213
Brugia malayi RNA binding protein 0.0062 0.0348 0.0619
Schistosoma mansoni hypothetical protein 0.0067 0.0394 0.2163
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.012 0.1558
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0061 0.0189
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.0733 0.1303
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.012 0.0389
Mycobacterium leprae Probable lipase LipE 0.0042 0.012 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0061 0.0338

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) > 70 % Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay relative to control ChEMBL. 20031403
IC50 (binding) = 0.16 uM Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells ChEMBL. 20031403
IC50 (functional) > 100 uM Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay ChEMBL. 20031403

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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