Detailed information for compound 1505066

Basic information

Technical information
  • TDR Targets ID: 1505066
  • Name: 3-chloro-N-(cyano-phenylmethyl)-N-(2-methoxyp henyl)propanamide
  • MW: 328.793 | Formula: C18H17ClN2O2
  • H donors: 0 H acceptors: 2 LogP: 3.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCC(=O)N(c1ccccc1OC)C(c1ccccc1)C#N
  • InChi: 1S/C18H17ClN2O2/c1-23-17-10-6-5-9-15(17)21(18(22)11-12-19)16(13-20)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3
  • InChiKey: VEQLLCVIXHXZFT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-chloro-N-(cyano-phenyl-methyl)-N-(2-methoxyphenyl)propanamide
  • 3-chloro-N-(cyano-phenyl-methyl)-N-(2-methoxyphenyl)propionamide
  • SMR000211335
  • STOCK2S-82661
  • 3-Chloro-N-(cyano-phenyl-methyl)-N-(2-methoxy-phenyl)-propionamide
  • MLS000587297

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens core-binding factor, beta subunit No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens runt-related transcription factor 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_133916 All targets in OG5_133916
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus H17g protein tegumental antigen 0.0265 0.4431 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0102 0.106 0.106
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0202 0.0202
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.3645 0.8226
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0313 0.0313
Schistosoma mansoni merlin/moesin/ezrin/radixin 0.0163 0.233 0.3766
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0313 0.0707
Brugia malayi mbt repeat family protein 0.0058 0.0149 0.0149
Echinococcus multilocularis radixin 0.0146 0.1978 0.4464
Echinococcus multilocularis ezrin 0.0146 0.1978 0.4464
Schistosoma mansoni merlin/moesin/ezrin/radixin 0.0235 0.3817 0.617
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0313 0.0707
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0149 0.0149
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0149 0.024
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0149 0.0335
Echinococcus granulosus ezrin 0.0146 0.1978 0.4464
Schistosoma mansoni hypothetical protein 0.035 0.6187 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.01 0.0225
Onchocerca volvulus 0.0058 0.0149 0.0149
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0313 0.0707
Loa Loa (eye worm) hypothetical protein 0.0102 0.106 0.106
Schistosoma mansoni merlin/moesin/ezrin/radixin 0.0265 0.4431 0.7161
Brugia malayi hypothetical protein 0.0102 0.106 0.106
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0149 0.024
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0149 0.024
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.01 0.01
Echinococcus granulosus geminin 0.0205 0.3183 0.7184
Brugia malayi neurofibromatosis homolog protein 1 0.0152 0.2101 0.2101
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0149 0.0335
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.01 0.0161
Loa Loa (eye worm) runx1 0.0067 0.0345 0.0345
Loa Loa (eye worm) hypothetical protein 0.006 0.0202 0.0202
Schistosoma mansoni lozenge 0.0067 0.0345 0.0557
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0202 0.0202
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.01 0.0225
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0149 0.0149
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.01 0.0225
Schistosoma mansoni hypothetical protein 0.0205 0.3183 0.5145
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.01 0.0161
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0202 0.0202
Echinococcus multilocularis Protein lozenge 0.0067 0.0345 0.0778
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.01 0.01
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.01 0.0225
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0149 0.0335
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0313 0.0506
Echinococcus multilocularis H17g protein, tegumental antigen 0.0265 0.4431 1
Loa Loa (eye worm) moesin 0.0265 0.4431 0.4431
Brugia malayi Moesin/ezrin/radixin homolog 1 0.0265 0.4431 0.4431
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.01 0.0161
Schistosoma mansoni hypothetical protein 0.0205 0.3183 0.5145
Brugia malayi mbt repeat family protein 0.0058 0.0149 0.0149
Echinococcus granulosus radixin 0.0146 0.1978 0.4464
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.3645 0.8226
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0149 0.0335
Loa Loa (eye worm) hypothetical protein 0.0066 0.0313 0.0313
Loa Loa (eye worm) MBCTL1 0.0066 0.0313 0.0313
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0313 0.0707
Echinococcus multilocularis geminin 0.0205 0.3183 0.7184

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 2.5929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 6.3096 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 25.929 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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