Detailed information for compound 1398103

Basic information

Technical information
  • TDR Targets ID: 1398103
  • Name: 2-chloro-N-[3-oxo-3-(pyridin-4-ylmethylamino) propyl]benzamide
  • MW: 317.77 | Formula: C16H16ClN3O2
  • H donors: 2 H acceptors: 3 LogP: 1.5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccncc1)CCNC(=O)c1ccccc1Cl
  • InChi: 1S/C16H16ClN3O2/c17-14-4-2-1-3-13(14)16(22)19-10-7-15(21)20-11-12-5-8-18-9-6-12/h1-6,8-9H,7,10-11H2,(H,19,22)(H,20,21)
  • InChiKey: BOQJCGVHLNDVIE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-chloro-N-[3-oxo-3-(4-pyridylmethylamino)propyl]benzamide
  • 2-chloro-N-[3-keto-3-(4-pyridylmethylamino)propyl]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0012 0.0081 0.1095
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.0328 0.0325
Brugia malayi hypothetical protein 0.0026 0.0347 0.0344
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.0295 0.0292
Loa Loa (eye worm) hypothetical protein 0.0043 0.0708 0.0705
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.0576 0.7587
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0328 0.3084
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0141 0.0451
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.0576 0.1056
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0359 0.0659
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0347 0.3635
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0347 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0047 0.0776 0.0773
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0231 0.1305
Brugia malayi RNA binding protein 0.0136 0.2589 0.2586
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0708 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0159 0.3046 1
Loa Loa (eye worm) hypothetical protein 0.0343 0.6782 0.678
Toxoplasma gondii ABC1 family protein 0.0043 0.0708 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0708 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.3397 0.3395
Mycobacterium ulcerans polyketide synthase 0.0026 0.0359 0.3649
Brugia malayi TAR-binding protein 0.0136 0.2589 0.2586
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0708 1
Brugia malayi hypothetical protein 0.0017 0.0163 0.016
Echinococcus multilocularis tar DNA binding protein 0.0136 0.2589 0.8497
Loa Loa (eye worm) hypothetical protein 0.0042 0.0669 0.0665
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.0313 0.0574
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0141 0.0203
Brugia malayi isocitrate dehydrogenase 0.0015 0.0141 0.0137
Loa Loa (eye worm) hypothetical protein 0.0043 0.0708 0.0705
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0359 0.3649
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0359 0.3649
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0708 0.2316
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.0313 0.0574
Loa Loa (eye worm) hypothetical protein 0.0043 0.0708 0.0705
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0141 0.0137
Schistosoma mansoni hypothetical protein 0.0159 0.3046 0.4489
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0359 0.3649
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0187 0.0344
Echinococcus granulosus tar DNA binding protein 0.0136 0.2589 0.8497
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0141 0.0451
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0347 0.3635
Schistosoma mansoni hypothetical protein 0.0159 0.3046 0.4489
Loa Loa (eye worm) hypothetical protein 0.0014 0.0108 0.0105
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0708 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0141 0.0451
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0708 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0295 0.0542
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0141 0.0137
Mycobacterium ulcerans thioesterase 0.0021 0.0245 0.1566
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0141 0.0451
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0328 0.3084
Onchocerca volvulus Fatty acid synthase homolog 0.0045 0.073 0.214
Schistosoma mansoni tar DNA-binding protein 0.0136 0.2589 0.3815
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0708 0.1299
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.0245 0.1566
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0708 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0708 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0159 0.3046 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0708 0.1299
Onchocerca volvulus 0.0043 0.0699 0.2049
Leishmania major hypothetical protein, conserved 0.0043 0.0708 1
Leishmania major hypothetical protein, conserved 0.0026 0.0347 0.3635
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0328 0.3084
Mycobacterium ulcerans thioesterase TesA 0.0021 0.0245 0.1566
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0328 0.0602
Mycobacterium tuberculosis Conserved protein 0.0043 0.0708 0.1299
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0708 0.0705
Mycobacterium leprae Probable lipase LipE 0.0043 0.0708 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0347 0.3635
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0708 0.0705
Schistosoma mansoni tar DNA-binding protein 0.0136 0.2589 0.3815
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0708 0.1299
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5453 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0708 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0708 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 0.3046 0.3044
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0708 0.104
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0359 0.3649
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.0576 0.1056
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0328 0.3084
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0708 0.104
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.0245 0.0449
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0141 0.1949
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0141 0.0451
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0708 0.1299
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0176 0.3397 1
Schistosoma mansoni tar DNA-binding protein 0.0136 0.2589 0.3815
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0061 0.0188
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.0184 0.2561
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0359 0.3649
Onchocerca volvulus 0.0043 0.0708 0.2077
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0708 0.1299
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0708 1
Trichomonas vaginalis esterase, putative 0.0043 0.0708 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0159 0.3046 0.3044
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0359 0.0659
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0708 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0159 0.3046 1
Brugia malayi beta-lactamase family protein 0.0043 0.0708 0.0705
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0359 0.0659
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0061 0.0188
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0136 0.2589 0.2586
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0322 0.0318
Onchocerca volvulus 0.0043 0.0708 0.2077
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0112 0.0206
Echinococcus multilocularis GPCR, family 2 0.0159 0.3046 1
Onchocerca volvulus 0.0043 0.0708 0.2077
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0159 0.3046 0.3044
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.003 0.0056
Loa Loa (eye worm) acyl carrier protein 0.0011 0.0058 0.0054
Loa Loa (eye worm) hypothetical protein 0.0026 0.0347 0.0344
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0153 0.2113
Brugia malayi RNA recognition motif domain containing protein 0.0136 0.2589 0.2586
Brugia malayi beta-lactamase family protein 0.0043 0.0708 0.0705
Echinococcus granulosus GPCR family 2 0.0159 0.3046 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0237 0.0435
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0347 1
Brugia malayi beta-lactamase 0.0043 0.0708 0.0705
Mycobacterium ulcerans hypothetical protein 0.0043 0.0708 1
Schistosoma mansoni hypothetical protein 0.0159 0.3046 0.4489
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0708 0.2316
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.0576 0.7587
Loa Loa (eye worm) hypothetical protein 0.0043 0.0708 0.0705
Loa Loa (eye worm) hypothetical protein 0.0043 0.0708 0.0705
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0347 0.4876
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.0328 0.3084
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.0328 0.3084
Schistosoma mansoni tar DNA-binding protein 0.0136 0.2589 0.3815
Brugia malayi latrophilin 2 splice variant baaae 0.0343 0.6782 0.678
Schistosoma mansoni tar DNA-binding protein 0.0136 0.2589 0.3815
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.0328 0.0602
Brugia malayi Latrophilin receptor protein 2 0.0159 0.3046 0.3044
Schistosoma mansoni hypothetical protein 0.0159 0.3046 0.4489
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0708 0.1299
Onchocerca volvulus 0.0023 0.0295 0.086
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0708 0.1299
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0295 0.0292
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0347 0.3635
Mycobacterium tuberculosis Conserved protein 0.0043 0.0708 0.1299
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0231 0.1305
Loa Loa (eye worm) beta-lactamase 0.0043 0.0708 0.0705
Loa Loa (eye worm) TAR-binding protein 0.0136 0.2589 0.2586
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0159 0.3046 1
Mycobacterium ulcerans polyketide synthase 0.0025 0.0328 0.3084
Loa Loa (eye worm) hypothetical protein 0.0043 0.0708 0.0705
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0231 0.1305
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0015 0.0141 0.0259
Mycobacterium ulcerans beta-lactamase 0.0043 0.0708 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0708 0.1299
Schistosoma mansoni hypothetical protein 0.0343 0.6782 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.0328 0.0602
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0141 0.0451
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.0359 0.5048
Brugia malayi N-terminal motif family protein 0.0176 0.3397 0.3395
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0708 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0708 0.5
Schistosoma mansoni hypothetical protein 0.0012 0.0061 0.0084
Loa Loa (eye worm) RNA binding protein 0.0136 0.2589 0.2586
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0141 0.1949

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 100 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
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

No literature references available for this target.

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