Detailed information for compound 115477

Basic information

Technical information
  • TDR Targets ID: 115477
  • Name: 2-chloro-5-(imidazol-1-ylmethyl)pyridine
  • MW: 193.633 | Formula: C9H8ClN3
  • H donors: 0 H acceptors: 2 LogP: 1.5 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cn1)Cn1cncc1
  • InChi: 1S/C9H8ClN3/c10-9-2-1-8(5-12-9)6-13-4-3-11-7-13/h1-5,7H,6H2
  • InChiKey: SIJYMRYEGFGOJP-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-chloro-5-(1-imidazolylmethyl)pyridine
  • ZINC01385152
  • 2-chloro-5-(1H-imidazol-1-ylmethyl)pyridine
  • MLS000696534
  • SMR000336654
  • 12W-0845

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 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
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) nicotinic acetylcholine receptor non-alpha subunit 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Onchocerca volvulus 0.0023 0 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0023 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Onchocerca volvulus Putative nachr subunit 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Loa Loa (eye worm) ACC-1 protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 1 1
Onchocerca volvulus 0.0023 0 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Loa Loa (eye worm) LGC-31 protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) ACC-1 protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 450 nM Inhibition of [3H]-(-)-Nicotine binding to recombinant rat alpha4-beta2 nAChR. ChEMBL. 10377228
IC50 (binding) = 450 nM Inhibition of [3H]-(-)-Nicotine binding to recombinant rat alpha4-beta2 nAChR. ChEMBL. 10377228
Potency (functional) 3.1623 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) 8.1995 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.526 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) 18.526 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) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.