Detailed information for compound 1890035

Basic information

Technical information
  • TDR Targets ID: 1890035
  • Name: 4-[(E)-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro -[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl ]ethanoylhydrazinylidene]methyl]benzoic acid
  • MW: 518.607 | Formula: C26H22N4O4S2
  • H donors: 2 H acceptors: 4 LogP: 5.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3)N/N=C/c1ccc(cc1)C(=O)O
  • InChi: 1S/C26H22N4O4S2/c31-21(29-27-14-16-10-12-17(13-11-16)25(33)34)15-35-26-28-23-22(19-8-4-5-9-20(19)36-23)24(32)30(26)18-6-2-1-3-7-18/h1-3,6-7,10-14H,4-5,8-9,15H2,(H,29,31)(H,33,34)/b27-14+
  • InChiKey: LPHZEKQQCNOOLY-MZJWZYIUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(E)-[[1-oxo-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)thio]ethyl]hydrazono]methyl]benzoic acid
  • 4-[(E)-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
  • 4-[(E)-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]hydrazono]methyl]benzoic acid
  • 4-[(E)-[[2-[(4-keto-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)thio]acetyl]hydrazono]methyl]benzoic acid
  • 4-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethanoylhydrazinylidene]methyl]benzoic acid
  • 4-[[[1-oxo-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)thio]ethyl]hydrazono]methyl]benzoic acid
  • 4-[[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
  • 4-[[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]hydrazono]methyl]benzoic acid
  • 4-[[[2-[(4-keto-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)thio]acetyl]hydrazono]methyl]benzoic acid
  • ST5058298

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) kappa Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable DNA polymerase IV DinX (pol IV 1) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus multilocularis dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
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 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 DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Brugia malayi polk-prov protein Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma congolense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania braziliensis DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
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
Leishmania infantum DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis DNA polymerase IV / kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis DNA polymerase eta, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma japonicum ko:K03511 DNA polymerase kappa subunit, putative Get druggable targets OG5_127393 All targets in OG5_127393
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
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 DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus granulosus dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Giardia lamblia DINP protein human, muc B family Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
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
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.865 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.865 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.865 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.865 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.865 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0025 0.2881 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1584 0.0792
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.865 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.577 0.6246
Trypanosoma brucei unspecified product 0.0042 0.6747 0.7519
Giardia lamblia DINP protein human, muc B family 0.0025 0.2881 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.865 1
Leishmania major DNA polymerase kappa, putative 0.0025 0.2881 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.865 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0025 0.2881 0.2481
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Echinococcus granulosus dna polymerase kappa 0.005 0.865 0.8504
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.005 0.865 0.5
Brugia malayi polk-prov protein 0.0038 0.577 0.5312
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0025 0.2881 1
Trypanosoma brucei DNA polymerase IV, putative 0.005 0.865 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1584 0.0792
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Echinococcus multilocularis dna polymerase kappa 0.005 0.865 0.8504
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0013 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.577 0.6246
Mycobacterium ulcerans DNA polymerase IV 0.005 0.865 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.005 0.865 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1584 0.0792
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.865 1
Mycobacterium ulcerans DNA polymerase IV 0.005 0.865 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.865 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.865 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.865 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0017 0.0977 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.577 0.5312
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.865 1
Trichomonas vaginalis DNA polymerase eta, putative 0.005 0.865 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.6747 0.7519

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 25.922 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120] 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) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 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) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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