Detailed information for compound 1436479

Basic information

Technical information
  • TDR Targets ID: 1436479
  • Name: 2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl sulfanyl]pyridine-3-carboxylic acid
  • MW: 319.766 | Formula: C14H10ClN3O2S
  • H donors: 1 H acceptors: 4 LogP: 3.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2n(c1)cc(n2)CSc1ncccc1C(=O)O
  • InChi: 1S/C14H10ClN3O2S/c15-9-3-4-12-17-10(7-18(12)6-9)8-21-13-11(14(19)20)2-1-5-16-13/h1-7H,8H2,(H,19,20)
  • InChiKey: CAYBDLUSMMWAFS-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(6-chloro-2-imidazo[1,2-a]pyridinyl)methylthio]-3-pyridinecarboxylic acid
  • 2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylthio]nicotinic acid
  • T0508-7135
  • Oprea1_594332
  • SMR000370106
  • MLS000760023

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
Mycobacterium ulcerans fatty acid synthase Fas 0.0236 0.0043 0.0058
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0727 0.4247 0.572
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.059 0.3076 0.4143
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0774 0.4646 0.6257
Mycobacterium ulcerans polyketide synthase 0.0774 0.4646 0.6257
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0626 0.3379 0.4519
Mycobacterium leprae Polyketide synthase Pks13 0.1099 0.7425 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0727 0.4247 0.572
Mycobacterium ulcerans thioesterase 0.0626 0.3379 0.4551
Loa Loa (eye worm) hypothetical protein 0.0397 0.1421 0.0579
Toxoplasma gondii type I fatty acid synthase, putative 0.0774 0.4646 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0702 0.4028 0.3992
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0727 0.4247 0.572
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0234 0.003 0.0041
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0702 0.4028 0.5425
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0728 0.4253 0.5728
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0236 0.0043 0.0058
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1099 0.7425 1
Loa Loa (eye worm) hypothetical protein 0.1238 0.8615 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0304 0.0623 0.0839
Mycobacterium tuberculosis Probable thioesterase TesA 0.0626 0.3379 0.4551
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0581 0.2991 0.3994
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0727 0.4247 0.572
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0774 0.4646 0.6257
Mycobacterium ulcerans Type I modular polyketide synthase 0.0727 0.4247 0.572
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1099 0.7425 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0727 0.4247 0.572
Onchocerca volvulus Fatty acid synthase homolog 0.1354 0.9607 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0473 0.207 0.2789
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0581 0.2991 0.4029
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0539 0.264 0.3556
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0473 0.207 0.2747
Mycobacterium ulcerans thioesterase TesA 0.0626 0.3379 0.4551
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0774 0.4646 0.6257
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0727 0.4247 0.4247
Toxoplasma gondii type I fatty acid synthase, putative 0.0535 0.2598 0.3931
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0581 0.2991 0.4029
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0774 0.4646 0.6236
Loa Loa (eye worm) fatty acid synthase 0.0741 0.4364 0.4433
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0727 0.4247 0.5695
Mycobacterium ulcerans polyketide synthase 0.0727 0.4247 0.572
Onchocerca volvulus 0.1307 0.9208 0.9285
Brugia malayi AMP-binding enzyme family protein 0.0702 0.4028 0.4028
Mycobacterium ulcerans polyketide synthase Pks9 0.0473 0.207 0.2789
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0728 0.4253 0.5728
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0774 0.4646 0.6257
Mycobacterium ulcerans polyketide synthase Pks13 0.1099 0.7425 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0427 0.1677 0.2259
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0727 0.4247 0.572
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0774 0.4646 0.6236
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0774 0.4646 0.6257
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0727 0.4247 0.5695
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0487 0.2193 0.2729
Mycobacterium leprae Probable polyketide synthase Pks1 0.0774 0.4646 0.6236

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 20.7865 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) 21.3313 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.5479 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 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: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

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.
 
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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