TDR Targets

Basic information

Technical information

TDR Targets ID: 1469648
Name: 1-(4-chlorophenyl)sulfonyl-N-(1,5-dimethyl-3- oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxa mide
MW: 488.987 | Formula: C23H25ClN4O4S
H donors: 1 H acceptors: 4 LogP: 3.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl)Nc1c(C)n(n(c1=O)c1ccccc1)C
InChi: 1S/C23H25ClN4O4S/c1-16-21(23(30)28(26(16)2)19-6-4-3-5-7-19)25-22(29)17-12-14-27(15-13-17)33(31,32)20-10-8-18(24)9-11-20/h3-11,17H,12-15H2,1-2H3,(H,25,29)
InChiKey: LPLZEVYMEFQPKG-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

1-(4-chlorophenyl)sulfonyl-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)piperidine-4-carboxamide
1-(4-chlorophenyl)sulfonyl-N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-4-piperidinecarboxamide
1-(4-chlorophenyl)sulfonyl-N-(3-keto-1,5-dimethyl-2-phenyl-pyrazol-4-yl)isonipecotamide
T0504-0020
ZINC03193427
MLS000565422
Oprea1_611295
SMR000152626

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.0359	0.0184
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0043	0.0377	0.045
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0331	1	1
Mycobacterium ulcerans	trehalose synthase TreS	0.0157	0.4186	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0074	0.1411	1
Schistosoma mansoni	alpha-glucosidase	0.03	0.8966	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0396	0.0203
Brugia malayi	1,4-alpha-glucan branching enzyme	0.0037	0.0197	0.0197
Echinococcus multilocularis	alpha glucosidase	0.0157	0.4186	0.4069
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0042	0.0359	0.0165
Onchocerca volvulus		0.03	0.8966	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0396	0.0227
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0074	0.1411	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0331	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.1411	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0042	0.0359	0.0165
Entamoeba histolytica	hypothetical protein	0.0043	0.0396	0.0499
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0377	0.1478
Entamoeba histolytica	oligo-1,6-glucosidase, putative	0.0157	0.4186	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0074	0.1411	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0043	0.0377	0.0377
Loa Loa (eye worm)	alpha amylase	0.0157	0.4186	0.4186
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.0359	0.0184
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0043	0.0377	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0377	0.0377
Entamoeba histolytica	hypothetical protein	0.0043	0.0396	0.0499
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0042	0.0359	0.0359
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0043	0.0377	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0197	0.0197
Trichomonas vaginalis	alpha-glucosidase, putative	0.0074	0.1411	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0074	0.1411	0.1238
Schistosoma mansoni	hypothetical protein	0.0043	0.0396	0.0227
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.0359	0.0184
Trichomonas vaginalis	alpha-glucosidase, putative	0.0074	0.1411	1
Schistosoma mansoni	alpha-amylase	0.0157	0.4186	0.4549
Schistosoma mansoni	alpha-amylase	0.0157	0.4186	0.4549
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0074	0.1411	0.3042
Brugia malayi	hypothetical protein	0.0043	0.0396	0.0396
Schistosoma mansoni	alpha glucosidase	0.0074	0.1411	0.1384
Echinococcus granulosus	neutral alpha glucosidase AB	0.0074	0.1411	0.1238
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0042	0.0359	0.0165
Brugia malayi	MH2 domain containing protein	0.011	0.2636	0.2636
Loa Loa (eye worm)	MH2 domain-containing protein	0.011	0.2636	0.2636
Giardia lamblia	1,4-alpha-glucan branching enzyme	0.0037	0.0197	0.5
Chlamydia trachomatis	1,4-alpha-glucan branching enzyme	0.0037	0.0197	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.1411	1
Mycobacterium tuberculosis	Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas	0.0157	0.4186	1
Schistosoma mansoni	alpha-glucosidase	0.03	0.8966	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0396	0.0499
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0074	0.1411	0.1411
Echinococcus granulosus	lysosomal alpha glucosidase	0.0331	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0074	0.1411	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0377	0.1478
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0377	0.1478
Echinococcus granulosus	alpha glucosidase	0.0157	0.4186	0.4069
Trichomonas vaginalis	alpha-glucosidase, putative	0.0074	0.1411	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0074	0.1411	0.1411
Entamoeba histolytica	hypothetical protein	0.0043	0.0396	0.0499
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0157	0.4186	0.4186
Schistosoma mansoni	alpha-amylase	0.0157	0.4186	0.4549
Loa Loa (eye worm)	alpha amylase	0.0157	0.4186	0.4186
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0074	0.1411	0.3042
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0074	0.1411	1
Loa Loa (eye worm)	transcription factor SMAD2	0.011	0.2636	0.2636
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0157	0.4186	0.4186
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0042	0.0359	0.0359
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0377	0.1478
Chlamydia trachomatis	glycogen hydrolase	0.0037	0.0197	0.5
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0043	0.0377	0.1478
Mycobacterium tuberculosis	Trehalose synthase TreS	0.0157	0.4186	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0074	0.1411	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0377	0.1478
Trichomonas vaginalis	alpha-glucosidase, putative	0.0074	0.1411	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0042	0.0359	0.0165
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0396	0.0203
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0331	1	1
Schistosoma mansoni	alpha-amylase	0.0157	0.4186	0.4549
Mycobacterium leprae	Putative uncharacterized protein ML2045	0.0157	0.4186	0.5
Schistosoma mansoni	alpha-amylase	0.0157	0.4186	0.4549
Leishmania major	alpha glucosidase II subunit, putative	0.0074	0.1411	1
Trypanosoma brucei	glucosidase, putative	0.0074	0.1411	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 7.943282347 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 14.12537545 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
Potency (functional)	0.1032 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 63.0957 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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

ChEMBL: CHEMBL1525963

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.

Detailed information for compound 1469648