Detailed information for compound 1471316

Basic information

Technical information
  • TDR Targets ID: 1471316
  • Name: 2-(4-chlorophenyl)sulfonyl-3-[2-(4-ethylpiper azin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimid in-3-yl]prop-2-enenitrile
  • MW: 497.997 | Formula: C24H24ClN5O3S
  • H donors: 0 H acceptors: 4 LogP: 2.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCN(CC1)c1nc2c(C)cccn2c(=O)c1/C=C(/S(=O)(=O)c1ccc(cc1)Cl)\C#N
  • InChi: 1S/C24H24ClN5O3S/c1-3-28-11-13-29(14-12-28)23-21(24(31)30-10-4-5-17(2)22(30)27-23)15-20(16-26)34(32,33)19-8-6-18(25)7-9-19/h4-10,15H,3,11-14H2,1-2H3/b20-15+
  • InChiKey: RKGTVIZXUWCVBY-HMMYKYKNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
  • 2-(4-chlorophenyl)sulfonyl-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
  • (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
  • 2-(4-chlorophenyl)sulfonyl-3-[2-(4-ethyl-1-piperazinyl)-9-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinyl]prop-2-enenitrile
  • (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(4-ethyl-1-piperazinyl)-9-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinyl]prop-2-enenitrile
  • 2-(4-chlorophenyl)sulfonyl-3-[2-(4-ethylpiperazin-1-yl)-4-keto-9-methyl-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile
  • (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(4-ethylpiperazin-1-yl)-4-keto-9-methyl-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile
  • MLS000769827
  • SMR000434560
  • (E)-2-(4-Chloro-benzenesulfonyl)-3-[2-(4-ethyl-piperazin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin -3-yl]-acrylonitrile
  • STOCK3S-49857

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi prolyl oligopeptidase family protein 0.0491 0.2219 0.1295
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0634 0.3438 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0634 0.3438 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0491 0.2219 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1406 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0634 0.3438 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0491 0.2219 0.1201
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0491 0.2219 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0634 0.3438 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0491 0.2219 0.1201
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0491 0.2219 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0634 0.3438 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1406 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0491 0.2219 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1406 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0491 0.2219 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1406 1 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0634 0.3438 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0491 0.2219 0.1201
Loa Loa (eye worm) prolyl oligopeptidase 0.1406 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0491 0.2219 1
Brugia malayi prolyl oligopeptidase family protein 0.0366 0.1158 0.0107
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0634 0.3438 0.5
Loa Loa (eye worm) hypothetical protein 0.0366 0.1158 0.0107
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0634 0.3438 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.636 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 50.1187 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
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 58.4789 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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