Detailed information for compound 1637347

Basic information

Technical information
  • TDR Targets ID: 1637347
  • Name: (E)-2-(4-chlorobenzoyl)-3-[(1,5-dimethyl-3-ox o-2-phenylpyrazol-4-yl)amino]prop-2-enenitril e
  • MW: 392.838 | Formula: C21H17ClN4O2
  • H donors: 1 H acceptors: 3 LogP: 4.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\Nc1c(C)n(n(c1=O)c1ccccc1)C)/C(=O)c1ccc(cc1)Cl
  • InChi: 1S/C21H17ClN4O2/c1-14-19(21(28)26(25(14)2)18-6-4-3-5-7-18)24-13-16(12-23)20(27)15-8-10-17(22)11-9-15/h3-11,13,24H,1-2H3/b16-13+
  • InChiKey: OMOPKZIXVZVNIC-DTQAZKPQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-chlorobenzoyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enenitrile
  • 2-(4-chlorobenzoyl)-3-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]prop-2-enenitrile
  • (E)-2-(4-chlorobenzoyl)-3-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]prop-2-enenitrile
  • 2-[(4-chlorophenyl)-oxomethyl]-3-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]prop-2-enenitrile
  • (E)-2-[(4-chlorophenyl)-oxomethyl]-3-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]prop-2-enenitrile
  • (E)-2-(4-chlorobenzoyl)-3-[(3-keto-1,5-dimethyl-2-phenyl-pyrazol-4-yl)amino]acrylonitrile
  • 2-(4-chlorobenzoyl)-3-[(3-keto-1,5-dimethyl-2-phenyl-pyrazol-4-yl)amino]acrylonitrile
  • (E)-2-(4-chlorophenyl)carbonyl-3-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]prop-2-enenitrile
  • 2-(4-chlorophenyl)carbonyl-3-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]prop-2-enenitrile
  • NCI60_031524
  • 2-(4-Chlorobenzoyl)-3-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino)acrylonitrile
  • AIDS-150420
  • AIDS150420
  • NSC687554

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.037 0.1736 0.1736
Plasmodium vivax cation/H+ antiporter, putative 0.0049 0.0055 1
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0049 0.0055 0.0143
Toxoplasma gondii manganese resistance 1 protein, putative 0.0049 0.0055 1
Brugia malayi Sodium/calcium exchanger protein 0.0779 0.3879 1
Mycobacterium ulcerans beta-lactamase 0.0039 0 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0344 0.1597 1
Schistosoma mansoni hypothetical protein 0.0049 0.0055 0.0055
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0049 0.0055 0.0055
Schistosoma mansoni sodium/calcium exchanger 0.1948 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0055 0.0055
Echinococcus multilocularis geminin 0.037 0.1736 0.1736
Schistosoma mansoni na/ca exchanger 0.0049 0.0055 0.0055
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0 0.5
Loa Loa (eye worm) solute carrier family 8 0.1948 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0039 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0055 0.0347
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0049 0.0055 0.0055
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0247 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0055 0.0055
Schistosoma mansoni hypothetical protein 0.037 0.1736 0.1736
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0049 0.0055 0.0143
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0049 0.0055 0.0055
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0049 0.0055 0.0055
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0049 0.0055 1
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0055 0.0347
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0049 0.0055 0.0508
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0049 0.0055 0.0055
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0049 0.0055 0.5
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0049 0.0055 0.0055
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0 0.5
Leishmania major hypothetical protein, conserved 0.0039 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0779 0.3879 0.3879
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0055 0.0347
Mycobacterium ulcerans hypothetical protein 0.0039 0 0.5
Treponema pallidum hypothetical protein 0.0049 0.0055 0.5
Plasmodium falciparum cation/H+ antiporter 0.0049 0.0055 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0344 0.1597 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0 0.5
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0049 0.0055 1
Echinococcus granulosus geminin 0.037 0.1736 0.1736
Mycobacterium ulcerans lipase LipD 0.0039 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0055 0.0055
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0049 0.0055 0.0055
Echinococcus multilocularis sodium calcium exchanger 0.1948 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.412 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.188 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.176 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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