Detailed information for compound 1412810

Basic information

Technical information
  • TDR Targets ID: 1412810
  • Name: ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyraz ole-4-carboxylate
  • MW: 307.732 | Formula: C14H14ClN3O3
  • H donors: 1 H acceptors: 3 LogP: 2.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cnn(c1NC(=O)CCl)c1ccccc1
  • InChi: 1S/C14H14ClN3O3/c1-2-21-14(20)11-9-16-18(10-6-4-3-5-7-10)13(11)17-12(19)8-15/h3-7,9H,2,8H2,1H3,(H,17,19)
  • InChiKey: TZKZDSMYDBSVMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 5-[(2-chloroacetyl)amino]-1-phenyl-pyrazole-4-carboxylate
  • 5-[(2-chloro-1-oxoethyl)amino]-1-phenyl-4-pyrazolecarboxylic acid ethyl ester
  • 5-[(2-chloroacetyl)amino]-1-phenyl-pyrazole-4-carboxylic acid ethyl ester
  • ethyl 5-(2-chloroethanoylamino)-1-phenyl-pyrazole-4-carboxylate
  • ST5404270
  • MLS000391279
  • SMR000260316
  • ZINC03135922

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase 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 mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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
Brugia malayi Bromodomain containing protein 0.0046 0.1187 0.2673
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2694 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2694 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2694 0.2694
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2694 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2625 0.2529
Loa Loa (eye worm) hypothetical protein 0.0052 0.1479 0.4395
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2694 0.2599
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2625 0.2529
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1028 0.0911
Loa Loa (eye worm) hypothetical protein 0.0085 0.3366 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2694 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0046 0.1192 0.3541
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2694 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1028 0.0911
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2694 0.2599
Loa Loa (eye worm) hypothetical protein 0.0049 0.1351 0.4014
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2694 0.2694
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.2866 0.2866
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2694 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.3653 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 2.6169 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) = 5.6234 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) 6.5131 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 Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 63.0957 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
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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