Detailed information for compound 1579251

Basic information

Technical information
  • TDR Targets ID: 1579251
  • Name: (7E)-5-ethyl-2-phenyl-3-(3,4,5-trimethoxyphen yl)-7-[(3,4,5-trimethoxyphenyl)methylidene]-3 ,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
  • MW: 573.679 | Formula: C33H39N3O6
  • H donors: 0 H acceptors: 0 LogP: 5.3 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN1C/C(=C\c2cc(OC)c(c(c2)OC)OC)/C2=NN(C(C2C1)c1cc(OC)c(c(c1)OC)OC)c1ccccc1
  • InChi: 1S/C33H39N3O6/c1-8-35-19-23(14-21-15-26(37-2)32(41-6)27(16-21)38-3)30-25(20-35)31(36(34-30)24-12-10-9-11-13-24)22-17-28(39-4)33(42-7)29(18-22)40-5/h9-18,25,31H,8,19-20H2,1-7H3/b23-14+
  • InChiKey: DCZQYXXNARKPSE-OEAKJJBVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-ethyl-2-phenyl-3-(3,4,5-trimethoxyphenyl)-7-[(3,4,5-trimethoxyphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
  • 5-ethyl-2-phenyl-3-(3,4,5-trimethoxyphenyl)-7-[(3,4,5-trimethoxyphenyl)methylene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
  • (7E)-5-ethyl-2-phenyl-3-(3,4,5-trimethoxyphenyl)-7-[(3,4,5-trimethoxyphenyl)methylene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
  • 5-ethyl-2-phenyl-7-(3,4,5-trimethoxybenzylidene)-3-(3,4,5-trimethoxyphenyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
  • (7E)-5-ethyl-2-phenyl-7-(3,4,5-trimethoxybenzylidene)-3-(3,4,5-trimethoxyphenyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
  • NCI60_037783
  • NSC706010

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis thymidylate synthase 0.2506 0.1876 0.1843
Brugia malayi Dihydrofolate reductase 1.2952 1 1
Echinococcus granulosus geminin 0.0205 0.0086 0.0046
Leishmania major dihydrofolate reductase-thymidylate synthase 0.817 0.6281 1
Brugia malayi hypothetical protein 0.1192 0.0854 0.0854
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.817 0.6281 1
Echinococcus granulosus thymidylate synthase 0.2506 0.1876 0.1843
Brugia malayi Kringle domain containing protein 0.0146 0.004 0.004
Trichomonas vaginalis conserved hypothetical protein 0.1192 0.0854 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0086 0.0046
Toxoplasma gondii kringle domain-containing protein 0.0146 0.004 0.0064
Echinococcus granulosus dihydrofolate reductase 1.2952 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.0086 0.0046
Loa Loa (eye worm) TK/ROR protein kinase 0.0146 0.004 0.004
Brugia malayi thymidylate synthase 0.2506 0.1876 0.1876
Mycobacterium ulcerans dihydrofolate reductase DfrA 1.2952 1 1
Onchocerca volvulus 0.0146 0.004 0.0214
Echinococcus multilocularis geminin 0.0205 0.0086 0.0046
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.817 0.6281 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.2506 0.1876 0.1843
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.2506 0.1876 0.1117
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 1.2952 1 1
Loa Loa (eye worm) dihydrofolate reductase 1.2952 1 1
Echinococcus multilocularis dihydrofolate reductase 1.2952 1 1
Schistosoma mansoni dihydrofolate reductase 1.2952 1 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.0004 0.5
Brugia malayi Protein kinase domain containing protein 0.0146 0.004 0.004
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1192 0.0854 0.1304
Chlamydia trachomatis dihydrofolate reductase 1.2952 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.004 0.004
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.817 0.6281 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 1.2952 1 1
Loa Loa (eye worm) hypothetical protein 0.01 0.0004 0.0004
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.0004 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.817 0.6281 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.817 0.6281 1
Onchocerca volvulus 0.2506 0.1876 1
Loa Loa (eye worm) thymidylate synthase 0.2506 0.1876 0.1876

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.693 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
GI50 (functional) -6.272 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) -5.682 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) -5.618 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) -5.608 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) -5.534 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) -5.525 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) -5.519 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) -5.449 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) -5.427 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) -5.03 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5929 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) 3.9811 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8048 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 (functional) 9.4662 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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