Detailed information for compound 1457482

Basic information

Technical information
  • TDR Targets ID: 1457482
  • Name: MLS000393067
  • MW: 488.62 | Formula: C24H28N2O5S2
  • H donors: 2 H acceptors: 4 LogP: 5.11 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCC12CC3CC(C2)CC(C1)C3)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1
  • InChi: 1S/C24H28N2O5S2/c27-21(25-15-24-11-16-8-17(12-24)10-18(9-16)13-24)14-31-23(28)19-4-1-2-5-20(19)26-33(29,30)22-6-3-7-32-22/h1-7,16-18,26H,8-15H2,(H,25,27)
  • InChiKey: AMDPEJNKNYHMLY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000247434
  • T5337549

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
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
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi TAR-binding protein 0.0191 0.2788 0.2788
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0222 0.0653
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0097 0.0097
Brugia malayi metabotropic glutamate receptor type 2 0.0089 0.085 0.085
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0097 0.0097
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0047 0.0058 0.0058
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0097 0.0097
Loa Loa (eye worm) glutaminase 0.0573 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5065 0.5065
Schistosoma mansoni hypothetical protein 0.0205 0.3041 0.3041
Loa Loa (eye worm) RNA binding protein 0.0191 0.2788 0.2788
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5065 0.5065
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0224 0.3399 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0222 0.0222
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.19 0.19
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0222 0.0222
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3041 0.3041
Brugia malayi Metabotropic glutamate receptor precursor. 0.0182 0.2607 0.2607
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.3249 0.3249
Loa Loa (eye worm) glutaminase 2 0.0573 1 1
Schistosoma mansoni tar DNA-binding protein 0.0191 0.2788 0.2788
Echinococcus multilocularis tar DNA binding protein 0.0191 0.2788 0.8201
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0191 0.2788 0.2788
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5065 0.5065
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3041 0.3041
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3041 0.3041
Echinococcus granulosus metabotropic glutamate receptor 5 0.0224 0.3399 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.3041 1
Loa Loa (eye worm) glutamate receptor 0.0182 0.2607 0.2607
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0222 0.0653
Loa Loa (eye worm) hypothetical protein 0.0224 0.3399 0.3399
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4421 1
Mycobacterium ulcerans glutaminase 0.0573 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0222 0.0653
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0047 0.0058 0.0058
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5065 0.5065
Schistosoma mansoni metabotropic glutamate receptor 0.0152 0.2051 0.2051
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0152 0.2051 0.6033
Brugia malayi MH2 domain containing protein 0.0144 0.19 0.19
Echinococcus multilocularis geminin 0.0205 0.3041 0.8946
Schistosoma mansoni metabotropic glutamate receptor 0.0089 0.085 0.085
Echinococcus granulosus geminin 0.0205 0.3041 0.8946
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3041 0.3041
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5065 0.5065
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3041 0.3041
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5065 0.5065
Trichomonas vaginalis glutaminase, putative 0.0573 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.3249 0.3249
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.19 0.19
Loa Loa (eye worm) glutamate receptor 0.0071 0.0528 0.0528
Brugia malayi RNA binding protein 0.0191 0.2788 0.2788
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0165 0.2285 0.2285
Schistosoma mansoni tar DNA-binding protein 0.0191 0.2788 0.2788
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0191 0.2788 0.2788
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0222 0.0653
Schistosoma mansoni hypothetical protein 0.0205 0.3041 0.3041
Echinococcus granulosus tar DNA binding protein 0.0191 0.2788 0.8201
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0207 0.3077 0.3077
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0222 0.0222
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0222 0.0222
Brugia malayi Receptor family ligand binding region containing protein 0.0047 0.0058 0.0058
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.5065 0.5065
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3041 0.3041
Echinococcus granulosus metabotropic glutamate receptor 2 0.0152 0.2051 0.6033
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.5065 0.5065
Schistosoma mansoni glutaminase 0.0573 1 1
Schistosoma mansoni tar DNA-binding protein 0.0191 0.2788 0.2788
Brugia malayi RNA recognition motif domain containing protein 0.0191 0.2788 0.2788
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0058 0.0058
Schistosoma mansoni tar DNA-binding protein 0.0191 0.2788 0.2788
Loa Loa (eye worm) hypothetical protein 0.0049 0.0097 0.0097
Schistosoma mansoni tar DNA-binding protein 0.0191 0.2788 0.2788
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3041 0.3041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0222 0.0222

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7308 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 18.3564 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 75.6863 uM PUBCHEM_BIOASSAY: qHTS for antagonists of the Thyroid Stimulation Hormone Receptor: Hit Validation in Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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