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
Loa Loa (eye worm) hypothetical protein 0.0026 0.0173 0.0418
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1331 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.1331 0.1331
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0173 0.0239
Trypanosoma brucei lipase domain protein, putative 0.014 0.347 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0061 0.1197 0.8848
Entamoeba histolytica hypothetical protein 0.0038 0.0529 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0862 0.0862
Schistosoma mansoni hypothetical protein 0.0179 0.4601 1
Onchocerca volvulus 0.0054 0.0978 0.282
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0061 0.1197 0.3272
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0092 0.0223
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.1331 1
Loa Loa (eye worm) lipase 0.014 0.347 0.8384
Loa Loa (eye worm) hypothetical protein 0.0025 0.0139 0.0336
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0173 0.0651
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.2833 0.2833
Brugia malayi hypoxia-induced factor 1 0.0151 0.3774 0.9119
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0529 0.0529
Loa Loa (eye worm) cytochrome P450 family protein 0.0052 0.094 0.2272
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1331 0.2892
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0173 0.0239
Brugia malayi hypothetical protein 0.0038 0.0529 0.1278
Entamoeba histolytica hypothetical protein 0.0038 0.0529 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0173 0.0418
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.0834 0.1813
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.014 0.347 0.347
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.1331 0.1331
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0173 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.2833 0.2833
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.347 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.1197 0.8923
Brugia malayi Cytochrome P450 family protein 0.0023 0.0092 0.0223
Loa Loa (eye worm) hypothetical protein 0.0054 0.0978 0.2364
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0092 0.0223
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0173 0.0651
Trichomonas vaginalis lipase containing protein, putative 0.014 0.347 0.5
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.014 0.347 0.347
Loa Loa (eye worm) hypoxia-induced factor 1 0.0151 0.3774 0.9119
Brugia malayi Cytochrome P450 family protein 0.0023 0.0092 0.0223
Mycobacterium ulcerans putative regulatory protein 0.0036 0.047 0.3048
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 leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0173 0.5
Echinococcus granulosus geminin 0.0179 0.4601 0.4601
Brugia malayi bHLH-PAS transcription factor 0.0036 0.047 0.1135
Brugia malayi hypothetical protein 0.0163 0.4138 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0862 0.1874
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1331 1
Echinococcus granulosus netrin 1 0.0025 0.0139 0.0139
Echinococcus multilocularis geminin 0.0179 0.4601 0.4601
Echinococcus multilocularis netrin 1 0.0025 0.0139 0.0139
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0061 0.1197 0.2602
Mycobacterium ulcerans hypothetical protein 0.0026 0.0173 0.0651
Brugia malayi Unc-6 protein precursor 0.0025 0.0139 0.0336
Leishmania major hypothetical protein, conserved 0.014 0.347 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0173 0.0418
Echinococcus multilocularis tumor protein p63 0.0367 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0862 0.2083
Schistosoma mansoni lipoxygenase 0.0118 0.2833 0.6157
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0173 0.0651
Loa Loa (eye worm) hypothetical protein 0.0163 0.4138 1
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.1331 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0862 0.0862
Onchocerca volvulus 0.0036 0.047 0.1354
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0173 0.0651
Plasmodium falciparum LCCL domain-containing protein 0.002 0 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.0529 1
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.347 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.1197 0.1197
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0862 0.1874
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0173 0.0418
Schistosoma mansoni hypothetical protein 0.0038 0.0529 0.115
Brugia malayi PAS domain containing protein 0.0049 0.0834 0.2016
Brugia malayi Cytochrome P450 family protein 0.0052 0.094 0.2272
Schistosoma mansoni netrin 0.0025 0.0139 0.0303
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1331 0.2892
Loa Loa (eye worm) hypothetical protein 0.0026 0.0173 0.0418
Echinococcus granulosus single minded 2 0.0036 0.047 0.047
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0173 0.0651
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.1197 0.1197
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1331 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0862 0.2083
Schistosoma mansoni single-minded 0.0049 0.0834 0.1813
Onchocerca volvulus 0.0033 0.0383 0.1105
Entamoeba histolytica hypothetical protein 0.0038 0.0529 1
Trypanosoma brucei lipase domain protein, putative 0.014 0.347 1
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.047 0.047
Schistosoma mansoni netrin 0.0025 0.0139 0.0303
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0862 0.0862
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0173 0.0651
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.0974 0.2355
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0173 0.0651
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0529 0.115
Onchocerca volvulus 0.014 0.347 1
Schistosoma mansoni hypothetical protein 0.0179 0.4601 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0061 0.1197 0.2893
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0529 0.0529
Schistosoma mansoni lipoxygenase 0.0083 0.1809 0.3932
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.1331 0.3667
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0092 0.0223
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.1197 0.8923
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0862 0.1874
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0173 0.0239
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0978 0.2126
Trichomonas vaginalis lipase containing protein, putative 0.014 0.347 0.5
Onchocerca volvulus 0.0026 0.0173 0.0498
Brugia malayi Lipase family protein 0.014 0.347 0.8384

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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