Detailed information for compound 1528922

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 568.658 | Formula: C33H29FN2O4S
  • H donors: 1 H acceptors: 4 LogP: 5.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)CNC(=O)c1cccc2c1C(=O)c1ccc(cc1S2(=O)=O)N1CCC(CC1)Cc1ccccc1
  • InChi: 1S/C33H29FN2O4S/c34-25-11-9-24(10-12-25)21-35-33(38)28-7-4-8-29-31(28)32(37)27-14-13-26(20-30(27)41(29,39)40)36-17-15-23(16-18-36)19-22-5-2-1-3-6-22/h1-14,20,23H,15-19,21H2,(H,35,38)
  • InChiKey: SCKYMKFEOJJXBJ-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 ataxin 2 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Mycobacterium tuberculosis UDP-galactopyranose mutase Glf (UDP-GALP mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens tumor susceptibility 101 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae Probable UDP-galactopyranose mutase Glf (UDP-galp mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) Get druggable targets OG5_139595 All targets in OG5_139595
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Mycobacterium tuberculosis UDP-galactopyranose mutase Glf (UDP-GALP mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) Get druggable targets OG5_139595 All targets in OG5_139595
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K01931 tumor suppressor protein 101 [EC:6.3.2.19], putative Get druggable targets OG5_128950 All targets in OG5_128950
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Brugia malayi hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Mycobacterium ulcerans UDP-galactopyranose mutase Glf Get druggable targets OG5_139595 All targets in OG5_139595
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.0084 0.0756 0.0756
Brugia malayi N-terminal motif family protein 0.0218 0.214 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.1067 0.4986
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1067 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.046 0.2147
Schistosoma mansoni tsg101-related 0.0057 0.0479 0.4489
Trichomonas vaginalis hypothetical protein 0.0041 0.0312 0.2685
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.1067 0.4986
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1067 1
Trypanosoma cruzi Vps23 core domain containing protein, putative 0.0027 0.0167 0.1281
Mycobacterium leprae Probable UDP-galactopyranose mutase Glf (UDP-galp mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) 0.0688 0.6992 0.5
Schistosoma mansoni tsg101-related 0.007 0.0611 0.5729
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1067 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0084 0.0756 0.3534
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.046 0.4307
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0204 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.1773 0.8286
Trypanosoma brucei polo-like protein kinase 0.0114 0.1067 1
Leishmania major hypothetical protein, conserved 0.003 0.0204 0.0411
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.046 0.4307
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0204 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1067 1
Brugia malayi hypothetical protein 0.0084 0.0756 0.3534
Brugia malayi hypothetical protein 0.002 0.0092 0.043
Schistosoma mansoni hypothetical protein 0.0014 0.003 0.0283
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.046 0.046
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0472 0.4241
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.003 0.0283
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.1067 1
Echinococcus granulosus tumor susceptibility gene 101 protein 0.0084 0.0756 0.7088
Mycobacterium ulcerans UDP-galactopyranose mutase Glf 0.0688 0.6992 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.046 0.4307
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1067 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0204 0.1639
Schistosoma mansoni kinase 0.0058 0.0488 0.4572
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.1067 1
Giardia lamblia Kinase, PLK 0.0114 0.1067 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.214 1
Mycobacterium tuberculosis UDP-galactopyranose mutase Glf (UDP-GALP mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) 0.0688 0.6992 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0204 0.1639
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.046 0.4307
Entamoeba histolytica tumor susceptibility gene 101 protein, putative 0.0057 0.0479 0.4306
Loa Loa (eye worm) hypothetical protein 0.0218 0.214 1
Schistosoma mansoni tsg101-related 0.007 0.0611 0.5729
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.1067 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.046 0.2147
Brugia malayi hypothetical protein 0.0182 0.1773 0.8286
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.1067 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0204 0.0951
Brugia malayi hypothetical protein 0.003 0.0204 0.0951
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0204 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0204 0.1639
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0204 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.1067 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1067 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.046 0.4307
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1067 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.1067 0.1067
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.1067 1
Onchocerca volvulus 0.0182 0.1773 0.8286
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.046 0.046
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0472 0.4241
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.1067 0.4986
Trypanosoma brucei Vps23 core domain containing protein, putative 0.0027 0.0167 0.1281

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 5.84 uM PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439] ChEMBL. No reference
Potency (functional) 0.0015 uM PubChem BioAssay. qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101: Hit Validation in TR assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5918 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3119 uM PubChem BioAssay. qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.003 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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