Detailed information for compound 1366456

Basic information

Technical information
  • TDR Targets ID: 1366456
  • Name: 4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carbox ylic acid
  • MW: 182.239 | Formula: C9H10O2S
  • H donors: 1 H acceptors: 2 LogP: 2.69 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cc2c(s1)CCCC2
  • InChi: 1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2,(H,10,11)
  • InChiKey: ROLXOQXKNDKXTA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • BAS 13134257
  • SBB009460
  • Oprea1_686622
  • Enamine_001826
  • MLS000096433
  • SMR000061095

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.1214 0.1508
Loa Loa (eye worm) hypothetical protein 0.0021 0.0316 0.0025
Echinococcus multilocularis tar DNA binding protein 0.0076 0.8048 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7437 0.9213
Loa Loa (eye worm) hypothetical protein 0.0028 0.129 0.1108
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3456 0.4078
Plasmodium falciparum acyl-CoA synthetase 0.0021 0.0316 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.129 1
Brugia malayi Bromodomain containing protein 0.0046 0.3853 0.2942
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8048 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0028 0.129 1
Brugia malayi RNA binding protein 0.0076 0.8048 0.7759
Loa Loa (eye worm) RNA binding protein 0.0076 0.8048 0.8626
Brugia malayi TAR-binding protein 0.0076 0.8048 0.7759
Plasmodium vivax acyl-CoA synthetase, putative 0.0021 0.0316 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.8037 0.9986
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.1214 0.1186
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0894 0.0667
Schistosoma mansoni zinc finger protein 0.0024 0.0717 0.089
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3456 0.4078
Mycobacterium ulcerans hypothetical protein 0.0028 0.129 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.8048 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7437 0.9213
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.129 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0294 0.0365
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0316 0.0025
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0316 0.139
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.8048 0.7759
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8048 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.129 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.4581 0.4769
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8048 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.129 0.1108
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8048 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.129 0.5
Brugia malayi PHD-finger family protein 0.003 0.161 0.0367
Echinococcus granulosus zinc finger protein 0.0024 0.0717 0.0545
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0294 0.0365
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0294 0.0365
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0028 0.129 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.129 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.8048 0.8626
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0028 0.129 1
Schistosoma mansoni hypothetical protein 0.0025 0.0894 0.111
Loa Loa (eye worm) hypothetical protein 0.0021 0.0316 0.0025
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0294 0.0365
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0397 0.0114
Trypanosoma brucei ISWI complex protein 0.0018 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.129 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.129 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0316 0.0025
Entamoeba histolytica acyl-coA synthetase, putative 0.0028 0.129 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8048 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.8048 0.8626
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.129 0.1108
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.129 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.1214 0.1186
Onchocerca volvulus 0.0028 0.129 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.9283 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0717 0.0545
Loa Loa (eye worm) hypothetical protein 0.0049 0.4261 0.4413
Loa Loa (eye worm) hypothetical protein 0.0021 0.0316 0.0025
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.129 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0028 0.129 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.3864 0.3972
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0316 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 900 uM Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by colorimetric assay ChEMBL. 23391306
IC50 (binding) = 1450 uM Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-alanine as substrate by colorimetric assay ChEMBL. 23391306
IC50 (binding) = 5015 uM Inhibition of human recombinant N-terminal His-tagged serine racemase expressed in Escherichia coli BL21(DE3) using L-serine as substrate after 10 mins by fluorescence assay ChEMBL. 23391306
IC50 (binding) > 10000 uM Inhibition of human recombinant N-terminal His-tagged DDO expressed in Escherichia coli BL21(DE3) using D-aspartate as substrate by colorimetric assay ChEMBL. 23391306
Inhibition (binding) Inhibition of human recombinant N-terminal His-tagged serine racemase expressed in Escherichia coli BL21(DE3) using L-serine as substrate after 10 mins by fluorescence assay ChEMBL. 23391306
Inhibition (binding) Inhibition of human recombinant N-terminal His-tagged DDO expressed in Escherichia coli BL21(DE3) using D-aspartate as substrate by colorimetric assay ChEMBL. 23391306
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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

1 literature reference was collected for this gene.

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