Detailed information for compound 1349297

Basic information

Technical information
  • TDR Targets ID: 1349297
  • Name: ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl) -4,5-dihydro-1H-pyrazole-3-carboxylate
  • MW: 386.829 | Formula: C20H19ClN2O4
  • H donors: 1 H acceptors: 2 LogP: 4.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=NNC(C1c1ccc(cc1)OC)C(=O)c1ccc(cc1)Cl
  • InChi: 1S/C20H19ClN2O4/c1-3-27-20(25)18-16(12-6-10-15(26-2)11-7-12)17(22-23-18)19(24)13-4-8-14(21)9-5-13/h4-11,16-17,22H,3H2,1-2H3
  • InChiKey: CYJBRCZYDDZRBA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[(4-chlorophenyl)-oxomethyl]-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid ethyl ester
  • 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid ethyl ester
  • ethyl 5-(4-chlorophenyl)carbonyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
  • MLS000666006
  • SMR000268942
  • STOCK3S-02266
  • CBMicro_047854
  • BIM-0047810.P001
  • EU-0008609

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.3036 0.9521
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1488 0.1468
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0024 0.0074
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3189 0.3173
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.0024 0.0074
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Brugia malayi RNA binding protein 0.0076 0.3189 0.3173
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.0024 0.0074
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3189 1
Schistosoma mansoni regulator of G protein signaling 0.0011 0.0024 0.0074
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.0024 0.0074
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3036 0.9521
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.3036 1
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0024 0.0074
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3189 0.3173
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3036 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3189 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2405 0.2387
Schistosoma mansoni dishevelled 0.0011 0.0024 0.0074
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0424 0.0401
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0024 0.0074
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3189 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3189 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.3036 1
Schistosoma mansoni hypothetical protein 0.0019 0.0424 0.133
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3189 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3036 1
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.0024 0.0074
Schistosoma mansoni dishevelled 0.0011 0.0024 0.0074
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0024 0.0074
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2405 0.2387
Loa Loa (eye worm) hypothetical protein 0.0019 0.0424 0.0401
Brugia malayi TAR-binding protein 0.0076 0.3189 0.3173
Echinococcus granulosus GPCR family 2 0.0019 0.0424 0.133
Schistosoma mansoni hypothetical protein 0.0019 0.0424 0.133
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3189 0.3173
Schistosoma mansoni hypothetical protein 0.0019 0.0424 0.133
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.3036 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2405 0.2387
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3036 0.9521
Trichomonas vaginalis ferritin, putative 0.001 0 0.5
Schistosoma mansoni dep domain containing protein 0.0011 0.0024 0.0074
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3189 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1488 0.1468
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0024 0.0074
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0424 0.133
Loa Loa (eye worm) RNA binding protein 0.0076 0.3189 0.3173
Echinococcus granulosus tar DNA binding protein 0.0076 0.3189 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0424 0.133
Echinococcus multilocularis GPCR, family 2 0.0019 0.0424 0.133
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2405 0.2387
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0424 0.133
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0024 0.0074
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.3036 0.9521
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0024 0.0074
Schistosoma mansoni hypothetical protein 0.0019 0.0424 0.133
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0424 0.133
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0024 0.0074
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0424 0.0401
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0424 0.0401
Schistosoma mansoni hypothetical protein 0.0041 0.1488 0.4666
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3036 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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
Plasmodium falciparum ChEMBL23
Saccharomyces cerevisiae 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.