Detailed information for compound 1222553

Basic information

Technical information
  • TDR Targets ID: 1222553
  • Name: 2-[(4-chlorophenyl)amino]-2-pyridin-3-ylpropa nenitrile
  • MW: 257.718 | Formula: C14H12ClN3
  • H donors: 1 H acceptors: 2 LogP: 3.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(c1cccnc1)(Nc1ccc(cc1)Cl)C
  • InChi: 1S/C14H12ClN3/c1-14(10-16,11-3-2-8-17-9-11)18-13-6-4-12(15)5-7-13/h2-9,18H,1H3
  • InChiKey: YEOUXKVULIAPOZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-chlorophenyl)amino]-2-(3-pyridyl)propanenitrile
  • 2-[(4-chlorophenyl)amino]-2-(3-pyridyl)propionitrile
  • 2-[(4-chlorophenyl)amino]-2-pyridin-3-yl-propanenitrile
  • 2-(4-chloroanilino)-2-(3-pyridinyl)propanenitrile
  • MLS000756234
  • SMR000224695
  • AE-406/41056631

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0053 0.0481 0.3594
Plasmodium vivax vivapain-2 0.0048 0.0412 0.3251
Loa Loa (eye worm) hypothetical protein 0.0059 0.0569 0.1088
Chlamydia trachomatis protoporphyrinogen oxidase 0.0092 0.1056 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0412 0.8189
Schistosoma mansoni cathepsin F (C01 family) 0.0033 0.02 0.0277
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0158 0.0329
Schistosoma mansoni hypothetical protein 0.0199 0.2624 0.7076
Leishmania major cathepsin L-like protease 0.0048 0.0412 0.2831
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Leishmania major cysteine peptidase A (CPA) 0.0048 0.0412 0.2831
Loa Loa (eye worm) hypothetical protein 0.0271 0.3666 0.9268
Echinococcus multilocularis cathepsin b 0.0143 0.1799 0.4762
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0053 0.0481 0.1063
Loa Loa (eye worm) hypothetical protein 0.0033 0.02 0.0113
Loa Loa (eye worm) hypothetical protein 0.0092 0.1056 0.2374
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0158 0.1476
Onchocerca volvulus 0.0048 0.0412 0.0565
Schistosoma mansoni hypothetical protein 0.0199 0.2624 0.7076
Giardia lamblia Cathepsin B precursor 0.0053 0.0481 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Brugia malayi Cathepsin L-like cysteine proteinase 0.0033 0.02 0.0508
Trypanosoma cruzi cysteine peptidase, putative 0.0048 0.0412 0.1828
Echinococcus multilocularis muscleblind protein 0.018 0.2348 0.6302
Brugia malayi cathepsin B-like cysteine proteinase 0.0143 0.1799 0.4563
Leishmania major cathepsin L-like protease 0.0048 0.0412 0.2831
Echinococcus multilocularis protoporphyrinogen oxidase 0.0092 0.1056 0.2678
Brugia malayi Cathepsin L-like precursor 0.0048 0.0412 0.1045
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0271 0.3666 1
Brugia malayi cathepsin L-like precursor 0.0033 0.02 0.0508
Trypanosoma cruzi cysteine peptidase, putative 0.0048 0.0412 0.1828
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0048 0.0412 0.8189
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0298 0.0757
Onchocerca volvulus 0.0048 0.0412 0.0565
Onchocerca volvulus 0.0048 0.0412 0.0565
Echinococcus multilocularis cysteine protease 0.0048 0.0412 0.087
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0048 0.0412 0.087
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Brugia malayi Cathepsin L-like precursor 0.0033 0.02 0.0508
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0143 0.1799 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0158 0.0586
Onchocerca volvulus 0.0048 0.0412 0.0565
Entamoeba histolytica cysteine protease, putative 0.0048 0.0412 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.0569 0.1444
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0704 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0298 0.0372
Loa Loa (eye worm) hypothetical protein 0.029 0.3943 1
Loa Loa (eye worm) fibroinase 0.0048 0.0412 0.0672
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0092 0.1056 0.2678
Leishmania major cathepsin L-like protease 0.0048 0.0412 0.2831
Plasmodium falciparum protoporphyrinogen oxidase 0.0092 0.1056 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.3666 0.9268
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Brugia malayi Papain family cysteine protease containing protein 0.0027 0.0102 0.0258
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0412 0.8189
Plasmodium falciparum cysteine proteinase falcipain 3 0.0048 0.0412 0.3251
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.0569 0.1088
Brugia malayi Papain family cysteine protease containing protein 0.0048 0.0412 0.1045
Leishmania major cathepsin L-like protease 0.0048 0.0412 0.2831
Trypanosoma cruzi cysteine peptidase, putative 0.0048 0.0412 0.1828
Giardia lamblia Cathepsin B precursor 0.0053 0.0481 0.5
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0048 0.0412 0.3251
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Brugia malayi Cathepsin L-like precursor 0.0048 0.0412 0.1045
Leishmania major UDP-galactopyranose mutase 0.0092 0.1056 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0048 0.0412 0.087
Leishmania major cathepsin L-like protease 0.0048 0.0412 0.2831
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0048 0.0412 0.3251
Trypanosoma cruzi UDP-galactopyranose mutase 0.0092 0.1056 0.5623
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Brugia malayi Cathepsin L-like precursor 0.0048 0.0412 0.1045
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0092 0.1056 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0048 0.0412 0.087
Plasmodium vivax hypothetical protein, conserved 0.0092 0.1056 1
Brugia malayi hypothetical protein 0.003 0.0158 0.04
Echinococcus granulosus cathepsin b 0.0143 0.1799 0.4762
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Loa Loa (eye worm) hypothetical protein 0.018 0.2348 0.5786
Onchocerca volvulus Cathepsin L homolog 0.0048 0.0412 0.0565
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0092 0.1056 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0412 0.8189
Schistosoma mansoni amine oxidase 0.0092 0.1056 0.2678
Loa Loa (eye worm) cysteine protease 0.0048 0.0412 0.0672
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0143 0.1799 0.4762
Loa Loa (eye worm) hypothetical protein 0.0143 0.1799 0.4336
Plasmodium vivax hypothetical protein, conserved 0.0092 0.1056 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0033 0.02 0.0582
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0612 0.8657 1
Brugia malayi Cathepsin L-like precursor 0.0048 0.0412 0.1045
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0143 0.1799 0.4762
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Loa Loa (eye worm) hypothetical protein 0.0111 0.1333 0.3106
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0412 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0092 0.1056 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0412 0.0672
Plasmodium vivax vivapain-2 0.0048 0.0412 0.3251
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.0569 0.1444
Brugia malayi Muscleblind-like protein 0.018 0.2348 0.5954
Echinococcus multilocularis cathepsin b 0.0143 0.1799 0.4762
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0158 0.0329
Loa Loa (eye worm) cathepsin B 0.0053 0.0481 0.0853
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0412 0.8189
Echinococcus granulosus cathepsin l cysteine peptidase 0.0048 0.0412 0.087
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0412 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0143 0.1799 0.4762
Schistosoma mansoni cathepsin F (C01 family) 0.0048 0.0412 0.087
Echinococcus granulosus cathepsin L cysteine proteinase 0.0048 0.0412 0.087
Loa Loa (eye worm) hypothetical protein 0.018 0.2348 0.5786
Echinococcus granulosus lysine specific histone demethylase 1A 0.0271 0.3666 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.02 0.2606
Brugia malayi SWIRM domain containing protein 0.029 0.3943 1
Toxoplasma gondii cathepsin CPL 0.0048 0.0412 0.2831
Trypanosoma cruzi UDP-galactopyranose mutase 0.0092 0.1056 0.5623
Brugia malayi Cathepsin L-like precursor 0.0048 0.0412 0.1045
Leishmania major cathepsin L-like protease 0.0048 0.0412 0.2831
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0092 0.1056 1
Brugia malayi Cathepsin L-like precursor 0.0033 0.02 0.0508
Loa Loa (eye worm) ctsf protein 0.0048 0.0412 0.0672
Schistosoma mansoni cathepsin F (C01 family) 0.0048 0.0412 0.087
Brugia malayi hypothetical protein 0.0092 0.1056 0.2678
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0048 0.0412 0.8189
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0271 0.3666 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.02 0.0113
Entamoeba histolytica cysteine proteinase, putative 0.0048 0.0412 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0111 0.1333 0.3381
Loa Loa (eye worm) hypothetical protein 0.0092 0.1056 0.2374
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.02 0.2606
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0048 0.0412 0.8189
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0412 0.8189
Loa Loa (eye worm) hypothetical protein 0.0033 0.02 0.0113
Onchocerca volvulus Cathepsin F homolog 0.0048 0.0412 0.0565
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Echinococcus multilocularis cathepsin L cysteine protease 0.0048 0.0412 0.087
Schistosoma mansoni hypothetical protein 0.004 0.0298 0.0552
Echinococcus multilocularis cysteine protease 0.0048 0.0412 0.087
Entamoeba histolytica cysteine proteinase, putative 0.0048 0.0412 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0143 0.1799 0.4762
Entamoeba histolytica cysteine proteinase, putative 0.0033 0.02 0.3182
Echinococcus granulosus muscleblind protein 0.018 0.2348 0.6302
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Brugia malayi Papain family cysteine protease containing protein 0.0027 0.0102 0.0258
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0412 0.8189
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0053 0.0481 0.2232
Echinococcus granulosus geminin 0.0199 0.2624 0.7076
Echinococcus multilocularis 0.0092 0.1056 0.2678
Schistosoma mansoni amine oxidase 0.0092 0.1056 0.2678
Leishmania major cathepsin L-like protease 0.0048 0.0412 0.2831
Onchocerca volvulus Cathepsin L homolog 0.0048 0.0412 0.0565
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0158 0.0586
Trypanosoma brucei cysteine peptidase C (CPC) 0.0053 0.0481 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0053 0.0481 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.2348 0.6302
Onchocerca volvulus 0.0048 0.0412 0.0565
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0048 0.0412 0.0672
Trypanosoma cruzi cruzipain precursor, putative 0.0048 0.0412 0.1828
Onchocerca volvulus 0.0048 0.0412 0.0565
Echinococcus granulosus cathepsin b 0.0143 0.1799 0.4762
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0048 0.0412 0.8189
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0092 0.1056 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0048 0.0412 0.0672
Onchocerca volvulus 0.0048 0.0412 0.0565
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0048 0.0412 0.8189
Echinococcus granulosus lysine specific histone demethylase 1A 0.0092 0.1056 0.2678
Toxoplasma gondii histone lysine-specific demethylase 0.0092 0.1056 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0158 0.0586
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0092 0.1056 1
Echinococcus granulosus cathepsin l1 0.0048 0.0412 0.087
Echinococcus granulosus cathepsin l1 0.0033 0.02 0.0277
Echinococcus multilocularis geminin 0.0199 0.2624 0.7076
Brugia malayi Cathepsin L-like precursor 0.0048 0.0412 0.1045
Leishmania major cathepsin L-like protease 0.0048 0.0412 0.2831
Toxoplasma gondii cathepsin B 0.0053 0.0481 0.3594
Onchocerca volvulus 0.029 0.3943 1
Trypanosoma cruzi cysteine peptidase, putative 0.0048 0.0412 0.1828
Giardia lamblia Cathepsin B precursor 0.0053 0.0481 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 0.3162 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 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) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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

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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