Detailed information for compound 1540628

Basic information

Technical information
  • TDR Targets ID: 1540628
  • Name: 2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-y l)sulfonyl]amino]-N-[2-(4-phenylpiperazin-1-y l)ethyl]acetamide
  • MW: 485.599 | Formula: C24H31N5O4S
  • H donors: 2 H acceptors: 4 LogP: 1.19 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C)NCCN1CCN(CC1)c1ccccc1
  • InChi: 1S/C24H31N5O4S/c1-27(34(32,33)21-8-9-22-19(17-21)7-10-23(30)26-22)18-24(31)25-11-12-28-13-15-29(16-14-28)20-5-3-2-4-6-20/h2-6,8-9,17H,7,10-16,18H2,1H3,(H,25,31)(H,26,30)
  • InChiKey: CTXGUYUFZVQXKB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]-N-[2-(4-phenyl-1-piperazinyl)ethyl]acetamide
  • 2-[(2-keto-3,4-dihydro-1H-quinolin-6-yl)sulfonyl-methyl-amino]-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
  • 2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]-N-[2-(4-phenylpiperazin-1-yl)ethyl]ethanamide
  • MLS000522956
  • SMR000128222

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D3 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 protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi N-terminal motif family protein 0.0033 0.0125 0.022
Echinococcus multilocularis hyperpolarization activated cyclic 0.0818 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.033 0.033
Schistosoma mansoni lozenge 0.006 0.0463 0.0463
Loa Loa (eye worm) hypothetical protein 0.0119 0.1215 0.2137
Echinococcus granulosus sodium:hydrogen exchanger 0.0119 0.1215 0.1215
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0033 0.0125 0.0125
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) 0.0119 0.1215 0.1215
Loa Loa (eye worm) hypothetical protein 0.0049 0.033 0.058
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0049 0.033 0.058
Treponema pallidum cyclic nucleotide binding protein 0.0033 0.0125 0.5
Schistosoma mansoni lipoxygenase 0.0058 0.0442 0.0442
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.0033 0.0125 1
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein 0.0119 0.1215 0.2137
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0058 0.0442 0.0442
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.033 0.033
Giardia lamblia Sodium/hydrogen exchanger 3 0.0119 0.1215 1
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0049 0.033 0.033
Echinococcus multilocularis expressed conserved protein 0.0033 0.0125 0.0125
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0049 0.033 0.033
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0049 0.033 0.0533
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0049 0.033 0.033
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0818 1 1
Echinococcus granulosus patatin phospholipase domain containing protein 0.0033 0.0125 0.0125
Schistosoma mansoni serine/threonine protein kinase 0.0033 0.0125 0.0125
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0033 0.0125 0.0125
Brugia malayi cAMP-dependent protein kinase regulatory chain, putative 0.0033 0.0125 0.022
Mycobacterium tuberculosis Probable conserved transmembrane transport protein 0.0033 0.0125 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0033 0.0125 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0119 0.1215 0.2137
Echinococcus multilocularis cAMP dependent protein kinase type I beta 0.0033 0.0125 0.0125
Loa Loa (eye worm) cAMP-dependent protein kinase regulatory subunit 0.0033 0.0125 0.022
Echinococcus multilocularis cAMP dependent protein kinase type II regulatory 0.0033 0.0125 0.0125
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.033 0.033
Plasmodium vivax rap guanine nucleotide exchange factor, putative 0.0033 0.0125 1
Echinococcus multilocularis Protein lozenge 0.006 0.0463 0.0463
Brugia malayi Cyclic-nucleotide gated cation channel 0.0049 0.033 0.058
Mycobacterium ulcerans transcriptional regulatory protein 0.0033 0.0125 1
Trypanosoma cruzi cyclic nucleotide-binding domain containing protein, putative 0.0033 0.0125 1
Leishmania major hypothetical protein, conserved 0.0033 0.0125 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0119 0.1215 0.1215
Trypanosoma brucei protein kinase A regulatory subunit 0.0033 0.0125 0.5
Entamoeba histolytica sodium/proton antiporter, putative 0.0023 0 0.5
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0119 0.1215 0.1215
Treponema pallidum catabolite gene activator (Crp) 0.0033 0.0125 0.5
Mycobacterium ulcerans hypothetical protein 0.0033 0.0125 1
Trypanosoma cruzi cAMP response protein 1, putative 0.0033 0.0125 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0049 0.033 0.033
Loa Loa (eye worm) runx1 0.006 0.0463 0.0814
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0818 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0119 0.1215 0.1215
Echinococcus granulosus sodium:hydrogen exchanger 0.0119 0.1215 0.1215
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0033 0.0125 1
Mycobacterium ulcerans hypothetical protein 0.0033 0.0125 1
Echinococcus multilocularis sodium:hydrogen exchanger 0.0119 0.1215 0.1215
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0058 0.0442 0.0442
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0818 1 1
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0033 0.0125 0.0125
Echinococcus granulosus voltage gated potassium channel 0.0049 0.033 0.033
Mycobacterium leprae Conserved hypothetical protein 0.0033 0.0125 1
Echinococcus granulosus Ion_trans_N domain containing protein 0.0479 0.5742 0.5742
Trypanosoma brucei cAMP response protein 1, putative 0.0033 0.0125 0.5
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0033 0.0125 1
Echinococcus granulosus cAMP dependent protein kinase type I beta 0.0033 0.0125 0.0125
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0322 0.3767 0.3767
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0049 0.033 0.033
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0818 1 1
Brugia malayi Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog 0.0033 0.0125 0.022
Schistosoma mansoni hypothetical protein 0.0479 0.5742 0.5742
Echinococcus multilocularis hyperpolarization activated cyclic 0.0818 1 1
Brugia malayi Egg laying defective protein 4 0.0033 0.0125 0.022
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0033 0.0125 0.0125
Mycobacterium ulcerans hypothetical protein 0.0033 0.0125 1
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0033 0.0125 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0033 0.0125 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0119 0.1215 0.1215
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0049 0.033 0.058
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0033 0.0125 1
Trypanosoma cruzi protein kinase A regulatory subunit 0.0033 0.0125 1
Mycobacterium ulcerans hypothetical protein 0.0033 0.0125 1
Echinococcus multilocularis hypothetical protein 0.0479 0.5742 0.5742
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0119 0.1215 0.2137
Echinococcus granulosus cGMP dependent protein kinase 1 0.0033 0.0125 0.0125
Echinococcus granulosus cAMP dependent protein kinase regulatory 0.0033 0.0125 0.0125
Loa Loa (eye worm) NHE-3 0.0119 0.1215 0.2137
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.0033 0.0125 0.022
Loa Loa (eye worm) hypothetical protein 0.0033 0.0125 0.022
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0119 0.1215 0.1215
Leishmania major regulatory subunit of protein kinase a-like protein 0.0033 0.0125 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0049 0.033 0.058
Echinococcus granulosus cGMP dependent protein kinase 1 0.0033 0.0125 0.0125
Onchocerca volvulus 0.0033 0.0125 0.022
Onchocerca volvulus 0.0033 0.0125 0.022
Loa Loa (eye worm) hypothetical protein 0.0119 0.1215 0.2137
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0033 0.0125 0.0125
Toxoplasma gondii cAMP-dependent protein kinase regulatory subunit 0.0033 0.0125 1
Schistosoma mansoni camp-dependent protein kinase regulatory chain 0.0033 0.0125 0.0125
Treponema pallidum cyclic nucleotide binding protein 0.0033 0.0125 0.5
Loa Loa (eye worm) sodium/hydrogen exchanger 0.0119 0.1215 0.2137
Leishmania major protein kinase, putative 0.0033 0.0125 1
Trypanosoma cruzi Flagellar Member 6 0.0033 0.0125 1
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0049 0.033 0.033
Trypanosoma brucei cAMP binding protein, putative 0.0033 0.0125 0.5
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0033 0.0125 0.5
Chlamydia trachomatis cAMP-dependent protein kinase regulatory subunit 0.0033 0.0125 0.5
Onchocerca volvulus 0.0475 0.5688 1
Plasmodium vivax CAMP-dependent protein kinase regulatory subunit, putative 0.0033 0.0125 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein Cmr 0.0033 0.0125 1
Loa Loa (eye worm) hypothetical protein 0.0475 0.5688 1
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0033 0.0125 0.0125
Mycobacterium ulcerans transmembrane transport protein 0.0033 0.0125 1
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) 0.0097 0.0929 0.0929
Treponema pallidum catabolite gene activator 0.0033 0.0125 0.5
Echinococcus multilocularis patatin phospholipase domain containing protein 0.0033 0.0125 0.0125
Mycobacterium tuberculosis Conserved protein 0.0033 0.0125 1
Trypanosoma cruzi cAMP binding protein, putative 0.0033 0.0125 1
Brugia malayi hypothetical protein 0.0475 0.5688 1
Loa Loa (eye worm) AGC/PKG protein kinase 0.0033 0.0125 0.022
Wolbachia endosymbiont of Brugia malayi Kef-type K+ transport system, membrane component 0.0023 0 0.5
Echinococcus multilocularis cAMP dependent protein kinase regulatory 0.0033 0.0125 0.0125
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0049 0.033 0.033
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0033 0.0125 0.0125
Echinococcus multilocularis sodium:hydrogen exchanger 0.0119 0.1215 0.1215
Schistosoma mansoni cyclic nucleotide-gated ion channel 0.0033 0.0125 0.0125
Leishmania major cyclic nucleotide-binding protein-like protein 0.0033 0.0125 1
Mycobacterium ulcerans regulatory protein 0.0033 0.0125 1
Loa Loa (eye worm) hypothetical protein 0.0475 0.5688 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.1215 0.2137
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.033 0.033
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0049 0.033 0.033
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0033 0.0125 0.0125
Plasmodium falciparum cGMP-dependent protein kinase 0.0033 0.0125 1
Schistosoma mansoni camp-dependent protein kinase type II-alpha regulatory subunit 0.0033 0.0125 0.0125
Schistosoma mansoni camp-dependent rap1 guanine-nucleotide exchange factor 0.0033 0.0125 0.0125
Schistosoma mansoni camp-dependent protein kinase type II regulatory subunit 0.0033 0.0125 0.0125
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0049 0.033 0.058
Leishmania major protein kinase A regulatory subunit, putative 0.0033 0.0125 1
Schistosoma mansoni serine/threonine protein kinase 0.0033 0.0125 0.0125
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0033 0.0125 0.022
Leishmania major hypothetical protein, unknown function 0.0033 0.0125 1
Schistosoma mansoni sodium/hydrogen exchanger 0.0119 0.1215 0.1215
Trypanosoma cruzi cAMP response protein 1 0.0033 0.0125 1
Entamoeba histolytica sodium/proton antiporter, putative 0.0023 0 0.5
Trypanosoma brucei Flagellar Member 6 0.0033 0.0125 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.033 0.058
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0033 0.0125 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0339 0.3972 1
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0033 0.0125 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0119 0.1215 0.2137
Plasmodium falciparum cAMP-dependent protein kinase regulatory subunit 0.0033 0.0125 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.033 0.033
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0033 0.0125 0.0125
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0049 0.033 0.033
Echinococcus granulosus cAMP dependent protein kinase type II regulatory 0.0033 0.0125 0.0125
Schistosoma mansoni similar to Protein C20orf152 homolog 0.0033 0.0125 0.0125
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0033 0.0125 1
Echinococcus granulosus cGMP dependent protein kinase 0.0033 0.0125 0.0125
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0119 0.1215 0.1215
Leishmania major protein kinase, putative 0.0033 0.0125 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0049 0.033 0.058
Echinococcus multilocularis voltage gated potassium channel 0.0049 0.033 0.033
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0049 0.033 0.033
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0033 0.0125 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0818 1 1
Brugia malayi sodium/hydrogen exchanger 3 family protein 0.0119 0.1215 0.2137
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0033 0.0125 0.0125
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0049 0.033 0.033
Schistosoma mansoni hypothetical protein 0.0033 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.0033 0.0125 0.022
Leishmania major hypothetical protein, conserved 0.0033 0.0125 1
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0033 0.0125 1
Leishmania major hypothetical protein, conserved 0.0033 0.0125 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0033 0.0125 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0097 0.0929 0.0929
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0049 0.033 0.033
Schistosoma mansoni serine/threonine protein kinase 0.0033 0.0125 0.0125

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4467 uM PubChem BioAssay. qHTS of D3 Dopamine Receptor Agonist: D3 Dopamine Receptor B-arrestin Agonist Confirmatory Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 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 for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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