Detailed information for compound 1311092

Basic information

Technical information
  • TDR Targets ID: 1311092
  • Name: 8-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl- 2-methylquinoline
  • MW: 401.91 | Formula: C20H20ClN3O2S
  • H donors: 0 H acceptors: 3 LogP: 3.96 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)N1CCN(CC1)S(=O)(=O)c1cccc2c1nc(C)cc2
  • InChi: 1S/C20H20ClN3O2S/c1-15-8-9-16-4-2-7-19(20(16)22-15)27(25,26)24-12-10-23(11-13-24)18-6-3-5-17(21)14-18/h2-9,14H,10-13H2,1H3
  • InChiKey: KQJVKZMEHGKCLC-UHFFFAOYSA-N  

Network

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Synonyms

  • 8-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methyl-quinoline
  • 8-[[4-(3-chlorophenyl)-1-piperazinyl]sulfonyl]-2-methylquinoline
  • ZINC01454292
  • MLS000862173
  • 8-{[4-(3-chlorophenyl)-1-piperazinyl]sulfonyl}-2-methylquinoline
  • MLS000050312
  • SMR000077534

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873

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
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0143 0.3725 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0143 0.3725 0.5
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0093 0.1533 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0093 0.1533 0.5
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0143 0.3725 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0143 0.3725 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0143 0.3725 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0143 0.3725 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0143 0.3725 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0143 0.3725 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0143 0.3725 0.3725
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0143 0.3725 0.5
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0143 0.3725 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0093 0.1533 0.5
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0093 0.1533 0.5
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0143 0.3725 0.5
Onchocerca volvulus 0.0058 0 0.5
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0143 0.3725 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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

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.