Detailed information for compound 1375650

Basic information

Technical information
  • TDR Targets ID: 1375650
  • Name: 6-[2-[2-[(4-methoxyphenyl)amino]-2-oxoethyl]s ulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexa noic acid
  • MW: 461.554 | Formula: C21H23N3O5S2
  • H donors: 2 H acceptors: 4 LogP: 3.28 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)CSc1nc2ccsc2c(=O)n1CCCCCC(=O)O
  • InChi: 1S/C21H23N3O5S2/c1-29-15-8-6-14(7-9-15)22-17(25)13-31-21-23-16-10-12-30-19(16)20(28)24(21)11-4-2-3-5-18(26)27/h6-10,12H,2-5,11,13H2,1H3,(H,22,25)(H,26,27)
  • InChiKey: WVJNEQZLXBVHMR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[2-[2-[(4-methoxyphenyl)amino]-2-oxo-ethyl]sulfanyl-4-oxo-thieno[3,2-d]pyrimidin-3-yl]hexanoic acid
  • 6-[2-[[2-[(4-methoxyphenyl)amino]-2-oxoethyl]thio]-4-oxo-3-thieno[3,2-d]pyrimidinyl]hexanoic acid
  • 6-[4-keto-2-[[2-keto-2-[(4-methoxyphenyl)amino]ethyl]thio]thieno[3,2-d]pyrimidin-3-yl]hexanoic acid
  • 6-[2-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]hexanoic acid
  • MLS000682278
  • SMR000314639

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 0.0006 0.1111 0.1379
Onchocerca volvulus 0.0005 0 0.5
Echinococcus multilocularis neuroglian 0.0009 0.4355 0.4355
Schistosoma mansoni vesicular amine transporter 0.0009 0.4355 0.4355
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0012 0.7253 0.7253
Onchocerca volvulus 0.0005 0 0.5
Echinococcus granulosus contactin 0.0006 0.1111 0.1111
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0009 0.4355 0.4355
Onchocerca volvulus 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.7253 0.8998
Loa Loa (eye worm) hypothetical protein 0.0009 0.4355 0.5403
Schistosoma mansoni nephrin 0.0012 0.7102 0.7102
Echinococcus multilocularis Immunoglobulin 0.0009 0.4355 0.4355
Loa Loa (eye worm) hypothetical protein 0.0012 0.7102 0.8811
Echinococcus granulosus roundabout 2 0.0006 0.1111 0.1111
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0006 0.1111 0.1379
Onchocerca volvulus 0.0005 0 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0006 0.1111 0.1379
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0009 0.4355 0.4355
Brugia malayi Immunoglobulin I-set domain containing protein 0.0012 0.7102 0.8811
Onchocerca volvulus 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0006 0.1111 0.1379
Onchocerca volvulus 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Echinococcus granulosus Immunoglobulin 0.0009 0.4355 0.4355
Echinococcus multilocularis Immunoglobulin 0.0009 0.4355 0.4355
Schistosoma mansoni neuroglian 0.0006 0.1111 0.1111
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0006 0.1111 0.1379
Echinococcus multilocularis roundabout 2 0.0015 1 1
Schistosoma mansoni cell adhesion molecule 0.0015 1 1
Onchocerca volvulus 0.0005 0 0.5
Schistosoma mansoni cell adhesion molecule 0.0006 0.1111 0.1111
Onchocerca volvulus 0.0005 0 0.5
Echinococcus multilocularis roundabout 2 0.0006 0.1111 0.1111
Schistosoma mansoni cell adhesion molecule 0.0006 0.1111 0.1111
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0006 0.1111 0.1111
Echinococcus granulosus roundabout 2 0.0006 0.1111 0.1111
Loa Loa (eye worm) hypothetical protein 0.0009 0.4355 0.5403
Onchocerca volvulus 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.7253 0.8998
Onchocerca volvulus 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0013 0.8061 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0006 0.1111 0.1111
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0009 0.4355 0.4355
Brugia malayi Fibronectin type III domain containing protein 0.0012 0.7102 0.8811
Loa Loa (eye worm) hypothetical protein 0.0012 0.7102 0.8811
Echinococcus granulosus neuroglian 0.0006 0.1111 0.1111
Onchocerca volvulus 0.0005 0 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0006 0.1111 0.1111
Loa Loa (eye worm) hypothetical protein 0.0009 0.4355 0.5403
Echinococcus multilocularis roundabout 2 0.0006 0.1111 0.1111
Onchocerca volvulus 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.7253 0.8998
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0006 0.1111 0.1111
Schistosoma mansoni nephrin 0.0006 0.1111 0.1111
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0006 0.1111 0.1111
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.7102 0.8811
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0006 0.1111 0.1111
Echinococcus granulosus twitchin 0.0009 0.4355 0.4355
Brugia malayi Immunoglobulin I-set domain containing protein 0.0006 0.1111 0.1379
Onchocerca volvulus Neuropeptide F receptor homolog 0.0005 0 0.5
Echinococcus granulosus defective proboscis extension response 0.0009 0.4355 0.4355
Brugia malayi hypothetical protein 0.0012 0.7102 0.8811
Brugia malayi Immunoglobulin I-set domain containing protein 0.0013 0.8061 1
Echinococcus multilocularis neuroglian 0.0006 0.1111 0.1111
Echinococcus granulosus neuroglian 0.0009 0.4355 0.4355
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0006 0.1111 0.1111
Brugia malayi Immunoglobulin I-set domain containing protein 0.0006 0.1111 0.1379
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0006 0.1111 0.1111
Onchocerca volvulus 0.0005 0 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0006 0.1111 0.1379

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
Potency (functional) 10.4179 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) 33.8078 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 158.4893 um PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] 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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