Detailed information for compound 1444018

Basic information

Technical information
  • TDR Targets ID: 1444018
  • Name: 2,5-dichloro-N-(2-pyrrolidin-1-ylphenyl)benza mide
  • MW: 335.228 | Formula: C17H16Cl2N2O
  • H donors: 1 H acceptors: 1 LogP: 4.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)C(=O)Nc1ccccc1N1CCCC1)Cl
  • InChi: 1S/C17H16Cl2N2O/c18-12-7-8-14(19)13(11-12)17(22)20-15-5-1-2-6-16(15)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,20,22)
  • InChiKey: NCKYQEWGHOIVAA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,5-dichloro-N-(2-1-pyrrolidinylphenyl)benzamide
  • MLS000709197
  • T5322940
  • SMR000289864
  • 2,5-Dichloro-N-(2-pyrrolidin-1-yl-phenyl)-benzamide
  • BAS 06853875
  • ZINC00803487
  • Oprea1_212679

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prolyl 4-hydroxylase, beta polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Entamoeba histolytica thioredoxin, putative Get druggable targets OG5_126843 All targets in OG5_126843
Loa Loa (eye worm) protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Brugia malayi protein disulphide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Schistosoma mansoni protein disulfide-isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Schistosoma mansoni Probable protein disulfide-isomerase ER-60 precursor (ERP60) Get druggable targets OG5_126843 All targets in OG5_126843
Trichomonas vaginalis protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Plasmodium falciparum protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Trypanosoma brucei gambiense protein disulfide isomerase,bloodstream- specific protein 2 precursor, putative Get druggable targets OG5_126843 All targets in OG5_126843
Plasmodium berghei protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Candida albicans one of two genes similar to S. cerevisiae PDI1 (YCL043C) ER protein disulfide isomerase and foldase Get druggable targets OG5_126843 All targets in OG5_126843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126843 All targets in OG5_126843
Theileria parva protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Loa Loa (eye worm) Pdia4 protein Get druggable targets OG5_126843 All targets in OG5_126843
Candida albicans one of two genes similar to S. cerevisiae PDI1 (YCL043C) ER protein disulfide isomerase and foldase Get druggable targets OG5_126843 All targets in OG5_126843
Brugia malayi probable protein disulfide-isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Candida albicans hypothetical protein Get druggable targets OG5_126843 All targets in OG5_126843
Leishmania braziliensis protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Toxoplasma gondii protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Brugia malayi transglutaminase Get druggable targets OG5_126843 All targets in OG5_126843
Babesia bovis protein disulfide-isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Schistosoma japonicum ko:K09580 prolyl 4-hydroxylase, beta polypeptide, putative Get druggable targets OG5_126843 All targets in OG5_126843
Echinococcus multilocularis protein disulfide isomerase A3 Get druggable targets OG5_126843 All targets in OG5_126843
Schistosoma mansoni protein disulfide-isomerase er-60 precursor (erp60) Get druggable targets OG5_126843 All targets in OG5_126843
Echinococcus granulosus protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Trichomonas vaginalis protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Trichomonas vaginalis protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Plasmodium knowlesi protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Leishmania mexicana protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Plasmodium vivax protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Trypanosoma brucei protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Cryptosporidium hominis protein disulphide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Trichomonas vaginalis protein disulfide isomerase, putative Get druggable targets OG5_126843 All targets in OG5_126843
Echinococcus granulosus protein disulfide isomerase A3 Get druggable targets OG5_126843 All targets in OG5_126843
Schistosoma japonicum ko:K08056 protein disulfide isomerase family A, member 3, putative Get druggable targets OG5_126843 All targets in OG5_126843
Trypanosoma congolense protein disulfide isomerase 2 Get druggable targets OG5_126843 All targets in OG5_126843
Loa Loa (eye worm) transglutaminase Get druggable targets OG5_126843 All targets in OG5_126843
Giardia lamblia Protein disulfide isomerase PDI2 Get druggable targets OG5_126843 All targets in OG5_126843
Neospora caninum protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Trypanosoma cruzi bloodstream- specific protein 2 precursor Get druggable targets OG5_126843 All targets in OG5_126843
Plasmodium yoelii protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Leishmania major protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Leishmania infantum protein disulfide isomerase Get druggable targets OG5_126843 All targets in OG5_126843
Cryptosporidium parvum disulfide-isomerase, signal peptide plus ER retention motif, putative ER protein Get druggable targets OG5_126843 All targets in OG5_126843
Leishmania donovani protein disulfide isomerase 2 Get druggable targets OG5_126843 All targets in OG5_126843
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum protein disulfide-isomerase prolyl 4-hydroxylase, beta polypeptide 508 aa 478 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0079 0.0898 0.1197
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0083 0.1004 0.5663
Entamoeba histolytica glycogen phosphorylase, putative 0.0109 0.1694 0.4511
Mycobacterium tuberculosis Conserved hypothetical protein 0.0171 0.3345 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0206 0.0558
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0324 0.7433 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0109 0.1694 0.4584
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0306 0.0828
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.3697 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0079 0.0898 0.243
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0184 0.3697 1
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0083 0.1004 0.1338
Loa Loa (eye worm) glycogen phosphorylase 0.0109 0.1694 0.2064
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.006 0.0386 0.1044
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.3697 1
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0306 0.0399
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0184 0.3697 0.4502
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0184 0.3697 0.4502
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.006 0.0386 0.1044
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0106 0.1628 0.1628
Loa Loa (eye worm) hypothetical protein 0.0106 0.1628 0.1982
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0083 0.1004 0.1222
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0206 0.0558
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0106 0.1628 0.1982
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0106 0.1628 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0079 0.0898 0.1197
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0207 0.4311 0.525
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0306 0.0828
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis glycogen phosphorylase, putative 0.0109 0.1694 0.4584
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0079 0.0898 0.1197
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0324 0.7433 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0079 0.0898 0.1197
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.3697 1
Schistosoma mansoni hypothetical protein 0.0147 0.2711 0.2711
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0079 0.0898 0.243
Toxoplasma gondii hypothetical protein 0.0053 0.0206 0.0123
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0306 0.0399
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Echinococcus granulosus glycogen phosphorylase 0.0109 0.1694 0.2064
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0353 0.8211 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0055 0.0276 0.0358
Schistosoma mansoni glycogen phosphorylase 0.0109 0.1694 0.1694
Echinococcus granulosus glycogen phosphorylase 0.0109 0.1694 0.2064
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0184 0.3697 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0353 0.8211 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0079 0.0898 0.1094
Leishmania major mitochondrial DNA polymerase beta 0.0324 0.7433 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0127 0.2186 0.6482
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0106 0.1628 0.1982
Loa Loa (eye worm) PDE1B protein 0.0207 0.4311 0.525
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0207 0.4311 0.525
Brugia malayi carbohydrate phosphorylase 0.0109 0.1694 0.2064
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0079 0.0898 0.243
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.008 0.0936 0.114
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0353 0.8211 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0079 0.0898 0.0898
Mycobacterium ulcerans hypothetical protein 0.0171 0.3345 0.9037
Echinococcus granulosus Glycosyl transferase family 35 0.0109 0.1694 0.2064
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0083 0.1004 0.1222
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.3697 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0079 0.0898 0.1094
Echinococcus multilocularis glycogen phosphorylase 0.0109 0.1694 0.2064
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.008 0.0936 0.114
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0079 0.0898 0.243
Schistosoma mansoni glycogen phosphorylase 0.0047 0.0049 0.0049
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0083 0.1004 0.0978
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0083 0.1004 0.5663
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0079 0.0898 0.243
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0207 0.4311 0.4311
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0153 0.2883 0.3616
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0079 0.0898 0.243
Entamoeba histolytica glycogen phosphorylase, putative 0.0109 0.1694 0.4511
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0106 0.1628 0.1982
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0079 0.0898 0.243
Schistosoma mansoni glycogen phosphorylase 0.0109 0.1694 0.1694
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0106 0.1628 0.1982
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.006 0.0386 0.0506
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.3697 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0324 0.7433 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0079 0.0898 0.243
Echinococcus multilocularis glycogen phosphorylase 0.0109 0.1694 0.2064
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0153 0.2883 0.3871
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.3697 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0083 0.1004 0.1338
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0353 0.8211 0.8211
Trypanosoma brucei RNA helicase, putative 0.0147 0.2711 0.3638
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0083 0.1004 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0083 0.1004 0.1338
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0207 0.4311 0.525
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Onchocerca volvulus 0.0184 0.3697 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0079 0.0898 0.243
Echinococcus multilocularis Glycosyl transferase, family 35 0.0109 0.1694 0.2064
Chlamydia trachomatis glycogen phosphorylase 0.0109 0.1694 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.008 0.0936 0.114
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.008 0.0936 0.114
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.3697 1
Giardia lamblia Glycogen phosphorylase 0.0109 0.1694 0.0322
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0353 0.8211 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.3697 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0079 0.0898 0.1197
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0206 0.0558
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0306 0.0399
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0079 0.0898 0.243
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.0898 0.243
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0079 0.0898 0.243
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0153 0.2883 0.3871

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) < 0.009 uM PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (functional) 0.009 uM PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (functional) 70 uM PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 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) 31.6228 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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