Detailed information for compound 1088214

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 632.649 | Formula: C25H23F3N2O8S3
  • H donors: 2 H acceptors: 8 LogP: 3.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCC(CC1)NS(=O)(=O)c1cc(ccc1C(F)(F)F)S(=O)(=O)c1ccccc1
  • InChi: 1S/C25H23F3N2O8S3/c26-25(27,28)22-11-10-21(39(33,34)19-4-2-1-3-5-19)16-23(22)40(35,36)29-18-12-14-30(15-13-18)41(37,38)20-8-6-17(7-9-20)24(31)32/h1-11,16,18,29H,12-15H2,(H,31,32)
  • InChiKey: FCMPZNLRTQBTNK-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 secreted frizzled-related protein 1 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 granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0862 0.0862
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0173 0.0418
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.347 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0862 0.0862
Loa Loa (eye worm) hypothetical protein 0.0026 0.0173 0.0418
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.1331 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.4138 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0173 0.0239
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0061 0.1197 0.2602
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0173 0.0239
Brugia malayi Cytochrome P450 family protein 0.0023 0.0092 0.0223
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.2833 0.2833
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0862 0.1874
Loa Loa (eye worm) hypothetical protein 0.0054 0.0978 0.2364
Schistosoma mansoni hypothetical protein 0.0179 0.4601 1
Brugia malayi hypothetical protein 0.0163 0.4138 1
Onchocerca volvulus 0.0026 0.0173 0.0498
Schistosoma mansoni lipoxygenase 0.0118 0.2833 0.6157
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.1197 0.1197
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.047 0.047
Echinococcus multilocularis geminin 0.0179 0.4601 0.4601
Onchocerca volvulus 0.0036 0.047 0.1354
Echinococcus multilocularis netrin 1 0.0025 0.0139 0.0139
Brugia malayi hypothetical protein 0.0038 0.0529 0.1278
Loa Loa (eye worm) cytochrome P450 family protein 0.0052 0.094 0.2272
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0173 0.0651
Echinococcus granulosus single minded 2 0.0036 0.047 0.047
Echinococcus multilocularis tumor protein p63 0.0367 1 1
Onchocerca volvulus 0.0033 0.0383 0.1105
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1331 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0862 0.0862
Loa Loa (eye worm) lipase 0.014 0.347 0.8384
Trichomonas vaginalis lipase containing protein, putative 0.014 0.347 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0092 0.0223
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0061 0.1197 0.3272
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.1331 0.1331
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0173 0.0418
Schistosoma mansoni single-minded 0.0049 0.0834 0.1813
Brugia malayi hypoxia-induced factor 1 0.0151 0.3774 0.9119
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0061 0.1197 0.2893
Brugia malayi Cytochrome P450 family protein 0.0023 0.0092 0.0223
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0173 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0529 0.115
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0 0.5
Brugia malayi Unc-6 protein precursor 0.0025 0.0139 0.0336
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.2833 0.2833
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.0974 0.2355
Trypanosoma brucei lipase domain protein, putative 0.014 0.347 1
Schistosoma mansoni lipoxygenase 0.0083 0.1809 0.3932
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0092 0.0223
Brugia malayi PAS domain containing protein 0.0049 0.0834 0.2016
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0862 0.2083
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0862 0.2083
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.014 0.347 0.347
Schistosoma mansoni netrin 0.0025 0.0139 0.0303
Plasmodium falciparum LCCL domain-containing protein 0.002 0 0.5
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.014 0.347 0.347
Entamoeba histolytica hypothetical protein 0.0038 0.0529 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.0834 0.1813
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0173 0.0651
Brugia malayi Lipase family protein 0.014 0.347 0.8384
Entamoeba histolytica hypothetical protein 0.0038 0.0529 1
Trichomonas vaginalis lipase containing protein, putative 0.014 0.347 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.1331 0.5
Echinococcus granulosus geminin 0.0179 0.4601 0.4601
Brugia malayi bHLH-PAS transcription factor 0.0036 0.047 0.1135
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.1331 0.1331
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.1197 0.1197
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0529 0.0529
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.1331 0.3667
Brugia malayi Cytochrome P450 family protein 0.0052 0.094 0.2272
Mycobacterium ulcerans putative regulatory protein 0.0036 0.047 0.3048
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0061 0.1197 0.8848
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0173 0.0418
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0173 0.0651
Schistosoma mansoni hypothetical protein 0.0179 0.4601 1
Onchocerca volvulus 0.014 0.347 1
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1331 0.2892
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0173 0.0651
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0173 0.0651
Entamoeba histolytica hypothetical protein 0.0038 0.0529 1
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0092 0.0223
Leishmania major hypothetical protein, conserved 0.014 0.347 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.1197 0.8923
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0173 0.0651
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1331 0.2892
Schistosoma mansoni hypothetical protein 0.0038 0.0529 0.115
Echinococcus granulosus netrin 1 0.0025 0.0139 0.0139
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0173 0.0651
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.1197 0.8923
Mycobacterium ulcerans hypothetical protein 0.0026 0.0173 0.0651
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1331 1
Trypanosoma brucei lipase domain protein, putative 0.014 0.347 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0862 0.0862
Onchocerca volvulus 0.0054 0.0978 0.282
Entamoeba histolytica hypothetical protein 0.0038 0.0529 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0529 0.0529
Loa Loa (eye worm) hypothetical protein 0.0025 0.0139 0.0336
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0978 0.2126
Schistosoma mansoni netrin 0.0025 0.0139 0.0303
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1331 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0173 0.0239
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0862 0.1874
Loa Loa (eye worm) hypothetical protein 0.0026 0.0173 0.0418
Loa Loa (eye worm) hypoxia-induced factor 1 0.0151 0.3774 0.9119
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.347 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0173 0.0418
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0862 0.1874
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0173 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.1 uM Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as drug level required for twofold increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay ChEMBL. 19932972
EC50 (binding) = 0.11 uM Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay ChEMBL. 19932972
IC50 (binding) = 0.02 uM Displacement of fluorescence probe compound from human SFRP1 after 30 mins by fluorescence polarization assay ChEMBL. 19932972

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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