Detailed information for compound 313965

Basic information

Technical information
  • TDR Targets ID: 313965
  • Name: 3-thiophen-2-ylpyridine
  • MW: 161.224 | Formula: C9H7NS
  • H donors: 0 H acceptors: 1 LogP: 2.19 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cn1)c1cccs1
  • InChi: 1S/C9H7NS/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7H
  • InChiKey: ZHBLIWDUZHFSJW-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(2-thienyl)pyridine
  • Pyridine, 3-(2-thienyl)-
  • ST5408373
  • AI-942/25034651
  • ZINC00334312

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily E, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily A, polypeptide 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily A, polypeptide 6 494 aa 485 aa 32.8 %
Trypanosoma brucei cytochrome P450, putative cytochrome P450, family 2, subfamily E, polypeptide 1 493 aa 494 aa 21.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis fk506-binding protein, putative 0.0113 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0113 1 1
Echinococcus multilocularis fk506 binding protein 0.0113 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0113 1 0.5
Schistosoma mansoni immunophilin 0.0113 1 1
Loa Loa (eye worm) FKBP5 protein 0.0113 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0113 1 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0113 1 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0113 1 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0113 1 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0113 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0113 1 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0113 1 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0113 1 0.5
Leishmania major fk506-binding protein 1-like protein 0.0113 1 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0113 1 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0113 1 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0113 1 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0113 1 0.5
Trichomonas vaginalis immunophilin, putative 0.0113 1 0.5
Schistosoma mansoni immunophilin 0.0113 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0113 1 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0113 1 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0113 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0113 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0113 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0113 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0113 1 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0113 1 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0113 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3050 nM BindingDB_Patents: Inhibition Assay. The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay (Greenlee et al., J Pharmacol Exp Ther, 1978). Our first studies were with highly purified human CYP2A6 that provided a convenient and relatively high-throughput measure of CYP2A6 inhibition. ChEMBL. No reference
IC50 (binding) = 3050 nM BindingDB_Patents: Inhibition Assay. The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay (Greenlee et al., J Pharmacol Exp Ther, 1978). Our first studies were with highly purified human CYP2A6 that provided a convenient and relatively high-throughput measure of CYP2A6 inhibition. ChEMBL. No reference
IC50 (binding) = 7800 nM BindingDB_Patents: Inhibition Assay. The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay (Greenlee et al., J Pharmacol Exp Ther, 1978). Our first studies were with highly purified human CYP2A6 that provided a convenient and relatively high-throughput measure of CYP2A6 inhibition. ChEMBL. No reference
IC50 (binding) = 7800 nM BindingDB_Patents: Inhibition Assay. The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay (Greenlee et al., J Pharmacol Exp Ther, 1978). Our first studies were with highly purified human CYP2A6 that provided a convenient and relatively high-throughput measure of CYP2A6 inhibition. ChEMBL. No reference
IC50 (binding) = 7800 nM BindingDB_Patents: Inhibition Assay. The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay (Greenlee et al., J Pharmacol Exp Ther, 1978). Our first studies were with highly purified human CYP2A6 that provided a convenient and relatively high-throughput measure of CYP2A6 inhibition. ChEMBL. No reference
IC50 (ADMET) = 4.1 uM Inhibitory concentration value against human cytochrome P-450 2E1 ChEMBL. 15634016
IC50 (ADMET) = 4.1 uM Inhibitory concentration value against human cytochrome P-450 2E1 ChEMBL. 15634016
IC50 (ADMET) = 7.8 uM Inhibitory concentration value against human cytochrome P-450 2A6 ChEMBL. 15634016
IC50 (ADMET) = 7.8 uM Inhibitory concentration value against human cytochrome P-450 2A6 ChEMBL. 15634016
IC50 (ADMET) = 57 uM Inhibitory concentration value against human cytochrome P-450 3A4 ChEMBL. 15634016
IC50 (ADMET) = 57 uM Inhibitory concentration value against human cytochrome P-450 3A4 ChEMBL. 15634016
IC50 (ADMET) = 70.8 uM Inhibitory concentration value against human cytochrome P-450 2B6 ChEMBL. 15634016
IC50 (ADMET) = 70.8 uM Inhibitory concentration value against human cytochrome P-450 2B6 ChEMBL. 15634016
IC50 (ADMET) = 99.2 uM Inhibitory concentration against human cytochrome P-450 2C9 ChEMBL. 15634016
IC50 (ADMET) = 99.2 uM Inhibitory concentration against human cytochrome P-450 2C9 ChEMBL. 15634016
IC50 (ADMET) = 178 uM Inhibitory concentration value against human cytochrome P-450 2C19 ChEMBL. 15634016
IC50 (ADMET) = 178 uM Inhibitory concentration value against human cytochrome P-450 2C19 ChEMBL. 15634016
IC50 (ADMET) > 400 uM Inhibitory concentration value against human cytochrome P-450 2D6 ChEMBL. 15634016
IC50 (ADMET) > 400 uM Inhibitory concentration value against human cytochrome P-450 2D6 ChEMBL. 15634016
Ki (ADMET) = 1.2 uM Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 ChEMBL. 15634016
Ki (ADMET) = 1.2 uM Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 ChEMBL. 15634016
Ratio (ADMET) = 0.53 Ratio of inhibition of human cytochrome P-450 2E1 to 2A6 was determined; Expressed as IC50(CYP2E1)/IC50(CYP2A6) ChEMBL. 15634016
Ratio (ADMET) = 7.3 Ratio of inhibition of human cytochrome P-450 3A4 to 2A6 was determined; Expressed as IC50(CYP3A4)/IC50(CYP2A6) ChEMBL. 15634016
Ratio (ADMET) = 9.1 Ratio of inhibition of human cytochrome P-450 2B6 to 2A6 was determined; Expressed as IC50(CYP2B6)/IC50(CYP2A6) ChEMBL. 15634016
Ratio (ADMET) = 13 Ratio of inhibition of human cytochrome P-450 2C9 to 2A6 was determined; Expressed as IC50(CYP2C9)/IC50(CYP2A6) ChEMBL. 15634016
Ratio (ADMET) = 23 Ratio of inhibition of human cytochrome P-450 2C19 to 2A6 was determined; Expressed as IC50(CYP2C19)/IC50(CYP2A6) ChEMBL. 15634016
Ratio (ADMET) > 51 Ratio of inhibition of human cytochrome P-450 2D6 to 2A6 was determined; Expressed as IC50(CYP2D6)/IC50(CYP2A6) ChEMBL. 15634016

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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