Detailed information for compound 1288673

Basic information

Technical information
  • TDR Targets ID: 1288673
  • Name: N-(4-cyanophenyl)-2-[(3,4-dichlorophenyl)meth yl-methylamino]acetamide
  • MW: 348.227 | Formula: C17H15Cl2N3O
  • H donors: 1 H acceptors: 2 LogP: 3.64 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)NC(=O)CN(Cc1ccc(c(c1)Cl)Cl)C
  • InChi: 1S/C17H15Cl2N3O/c1-22(10-13-4-7-15(18)16(19)8-13)11-17(23)21-14-5-2-12(9-20)3-6-14/h2-8H,10-11H2,1H3,(H,21,23)
  • InChiKey: VBZWVHQCAXABMP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4-cyanophenyl)-2-[(3,4-dichlorophenyl)methyl-methyl-amino]acetamide
  • N-(4-cyanophenyl)-2-[(3,4-dichlorobenzyl)-methyl-amino]acetamide
  • N-(4-cyanophenyl)-2-[(3,4-dichlorophenyl)methyl-methyl-amino]ethanamide
  • T5665625
  • MLS000569721
  • SMR000155125

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0045 0.0412 0.2184
Brugia malayi PHD-finger family protein 0.0028 0.0095 0.0008
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0176 0.2974 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0176 0.2974 0.2944
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Leishmania major DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Trypanosoma brucei DNA polymerase eta, putative 0.0104 0.1558 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0042 0.0042
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0068 0.0864 0.0825
Loa Loa (eye worm) hypothetical protein 0.0041 0.0344 0.0956
Leishmania major DNA polymerase eta, putative 0.0104 0.1558 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0049 0.0502 0.0502
Brugia malayi Bromodomain containing protein 0.0044 0.0391 0.0854
Loa Loa (eye worm) MBCTL1 0.0062 0.0753 0.2094
Schistosoma mansoni bromodomain containing protein 0.0072 0.0943 0.0943
Giardia lamblia DINP protein human, muc B family 0.0045 0.0412 0.5
Trypanosoma brucei unspecified product 0.0045 0.0412 0.2184
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0142 0.0346
Schistosoma mansoni tar DNA-binding protein 0.0143 0.2323 0.2323
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0606 0.0566
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0049 0.0502 0.0462
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0062 0.0753 0.0714
Echinococcus granulosus transcription factor btf3 0.004 0.0322 0.0281
Trypanosoma brucei unspecified product 0.0031 0.0142 0.0346
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0606 0.0606
Loa Loa (eye worm) hypothetical protein 0.0044 0.0392 0.1091
Echinococcus granulosus histone acetyltransferase MYST2 0.0062 0.0753 0.0714
Schistosoma mansoni tar DNA-binding protein 0.0143 0.2323 0.2323
Trypanosoma cruzi DNA polymerase eta, putative 0.0104 0.1558 1
Echinococcus multilocularis dna polymerase eta 0.0104 0.1558 0.1523
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0068 0.0864 0.0825
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0061 0.0726 0.106
Brugia malayi TAR-binding protein 0.0143 0.2323 0.6367
Echinococcus multilocularis transcription factor btf3 0.004 0.0322 0.0281
Loa Loa (eye worm) hypothetical protein 0.0046 0.0445 0.1237
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Schistosoma mansoni hypothetical protein 0.0041 0.0344 0.0344
Schistosoma mansoni DNA polymerase eta 0.0104 0.1558 0.1558
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0606 0.0566
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0176 0.2974 0.5
Schistosoma mansoni hypothetical protein 0.0332 0.6002 0.6002
Onchocerca volvulus 0.0055 0.0606 0.1194
Brugia malayi Pre-SET motif family protein 0.003 0.0125 0.0094
Loa Loa (eye worm) RNA binding protein 0.0143 0.2323 0.646
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0606 0.0606
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.3595 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0045 0.0412 0.0234
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0714 0.1776
Loa Loa (eye worm) hypothetical protein 0.006 0.0714 0.1986
Brugia malayi ImpB/MucB/SamB family protein 0.0104 0.1558 0.4186
Schistosoma mansoni myelin transcription factor 1 myt1 0.0062 0.0753 0.0753
Schistosoma mansoni peptidase Clp (S14 family) 0.0176 0.2974 0.2974
Trypanosoma brucei transcription factor BTF3, putative 0.004 0.0322 0.1572
Plasmodium vivax SET domain protein, putative 0.003 0.0125 0.0055
Toxoplasma gondii NAC domain-containing protein 0.004 0.0322 0.08
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0041 0.0338 0.0297
Echinococcus granulosus tar DNA binding protein 0.0143 0.2323 0.229
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Loa Loa (eye worm) hypothetical protein 0.0049 0.0487 0.1355
Schistosoma mansoni terminal deoxycytidyl transferase 0.0045 0.0412 0.0412
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0215 0.373 0.3704
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Brugia malayi beta-NAC-like protein 0.004 0.0322 0.0658
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0412 0.2184
Trypanosoma cruzi transcription factor btf3, putative 0.004 0.0322 0.1572
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.1446 0.1446
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0062 0.0753 0.0714
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0344 0.0719
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0045 0.0412 0.1146
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.1446 0.1446
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0061 0.0726 0.106
Brugia malayi Pre-SET motif family protein 0.0208 0.3595 1
Brugia malayi mbt repeat family protein 0.0055 0.0606 0.1468
Brugia malayi mbt repeat family protein 0.0055 0.0606 0.1468
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0176 0.2974 0.4527
Loa Loa (eye worm) hypothetical protein 0.0176 0.2974 0.8273
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0606 0.0566
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0045 0.0412 0.0412
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0606 0.0606
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Brugia malayi RNA recognition motif domain containing protein 0.0143 0.2323 0.6367
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0125 0.0125
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0176 0.2974 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0045 0.0412 0.0914
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0045 0.0412 0.0371
Echinococcus granulosus histone lysine methyltransferase setb 0.0049 0.0502 0.0462
Onchocerca volvulus 0.0237 0.4155 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Plasmodium vivax basic transcription factor 3b, putative 0.004 0.0322 0.0385
Treponema pallidum hypothetical protein 0.0336 0.6072 1
Trichomonas vaginalis set domain proteins, putative 0.0237 0.4155 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0125 0.0125
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.1446 0.1446
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0336 0.6072 1
Brugia malayi RNA binding protein 0.0143 0.2323 0.6367
Loa Loa (eye worm) hypothetical protein 0.0055 0.0606 0.1685
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0176 0.2974 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0336 0.6072 1
Echinococcus granulosus peptidase Clp S14 family 0.0116 0.1792 0.1757
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0142 0.0346
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.1446 0.141
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0714 0.1986
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0103 0.0061
Schistosoma mansoni tar DNA-binding protein 0.0143 0.2323 0.2323
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.1446 0.141
Loa Loa (eye worm) hypothetical protein 0.0049 0.0502 0.1396
Schistosoma mansoni tar DNA-binding protein 0.0143 0.2323 0.2323
Echinococcus multilocularis peptidase Clp (S14 family) 0.0116 0.1792 0.1757
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0336 0.6072 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0714 0.1776
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0176 0.2974 0.2944
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0125 0.0114
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0412 0.2184
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0215 0.373 0.3704
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0176 0.2974 0.482
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0045 0.0412 0.0371
Loa Loa (eye worm) hypothetical protein 0.0104 0.1558 0.4334
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0062 0.0753 0.1887
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0176 0.2974 0.4206
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0606 0.1685
Loa Loa (eye worm) ICD-1 protein 0.004 0.0322 0.0896
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Loa Loa (eye worm) hypothetical protein 0.0028 0.0092 0.0255
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0606 0.0566
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0142 0.0346
Trypanosoma brucei unspecified product 0.0031 0.0142 0.0346
Echinococcus granulosus dna polymerase eta 0.0104 0.1558 0.1523
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0176 0.2974 0.4527
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.1446 0.3865
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.1446 0.141
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.1446 0.4022
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0412 0.2184
Loa Loa (eye worm) hypothetical protein 0.008 0.1108 0.3082
Schistosoma mansoni transcription factor btf3 0.004 0.0322 0.0322
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Trichomonas vaginalis DNA polymerase eta, putative 0.0045 0.0412 0.0234
Echinococcus granulosus dna polymerase kappa 0.0045 0.0412 0.0371
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0336 0.6072 1
Leishmania major DNA polymerase eta, putative 0.0073 0.0959 0.5916
Loa Loa (eye worm) TAR-binding protein 0.0143 0.2323 0.646
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0176 0.2974 0.4206
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0176 0.2974 0.482
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0041 0.0338 0.0297
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0143 0.2323 0.646
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.1446 0.141
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0336 0.6072 1
Trypanosoma cruzi transcription factor btf3, putative 0.004 0.0322 0.1572
Brugia malayi Probable ClpP-like protease 0.0176 0.2974 0.8227
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0073 0.0959 0.301
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0116 0.1792 0.2439
Plasmodium falciparum basic transcription factor 3b, putative 0.004 0.0322 0.0385
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0176 0.2974 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0116 0.1792 0.1995
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0125 0.0083
Brugia malayi Bromodomain containing protein 0.0085 0.1203 0.3171
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0606 0.1194
Loa Loa (eye worm) hypothetical protein 0.0062 0.0753 0.2094
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0116 0.1792 0.2439
Schistosoma mansoni tar DNA-binding protein 0.0143 0.2323 0.2323
Echinococcus multilocularis dna polymerase kappa 0.0045 0.0412 0.0371
Toxoplasma gondii hypothetical protein 0.0061 0.0726 0.2199
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Echinococcus multilocularis tar DNA binding protein 0.0143 0.2323 0.229
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0049 0.0502 0.0502
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0412 0.2184
Entamoeba histolytica deoxycytidyl transferase, putative 0.0045 0.0412 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0062 0.0753 0.0714
Trypanosoma cruzi DNA polymerase eta, putative 0.0073 0.0959 0.5916
Leishmania major basic transcription factor 3a, putative 0.004 0.0322 0.1572
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0412 0.2184

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0026 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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