TDR Targets

Basic information

Technical information

TDR Targets ID: 1484680
Name: 5-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)cyc lohexane-1,3-dione
MW: 285.298 | Formula: C15H15N3O3
H donors: 0 H acceptors: 4 LogP: 1.35 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C1CC(=O)CC(=O)C1n1ncnc1
InChi: 1S/C15H15N3O3/c1-21-12-4-2-10(3-5-12)13-6-11(19)7-14(20)15(13)18-9-16-8-17-18/h2-5,8-9,13,15H,6-7H2,1H3
InChiKey: ASHLVRCHSPFZHC-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

5-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-quinone
Oprea1_333097
5-(4-methoxyphenyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
MLS000546632
SMR000180030
5R-0803

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Candida albicans	cytochrome P450 56	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
Trypanosoma brucei gambiense	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
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 brucei	cytochrome P450, putative	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)	cytochrome P450 family 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
Brugia malayi	Cytochrome P450 family protein	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
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical 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
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Leishmania donovani	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
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	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
Trypanosoma congolense	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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	cercarial elastase (S01 family)	0.0346	0.3436	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0346	0.3436	1
Echinococcus multilocularis	prolyl endopeptidase	0.0055	0.0412	0.0296
Brugia malayi	prolyl oligopeptidase family protein	0.0055	0.0412	0.1199
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0346	0.3436	0.3356
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0022	0.0071	0.1726
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0346	0.3436	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0346	0.3436	1
Onchocerca volvulus		0.0346	0.3436	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0055	0.0412	0.1135
Echinococcus granulosus	Mastin	0.0346	0.3436	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0346	0.3436	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0346	0.3436	1
Echinococcus multilocularis	Mastin	0.0346	0.3436	0.3356
Onchocerca volvulus		0.0346	0.3436	1
Echinococcus granulosus	transmembrane protease serine 3	0.0346	0.3436	1
Leishmania major	oligopeptidase b	0.0022	0.0071	0.1726
Loa Loa (eye worm)	hypothetical protein	0.0346	0.3436	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0346	0.3436	1
Echinococcus granulosus	enteropeptidase	0.0346	0.3436	1
Toxoplasma gondii	prolyl endopeptidase	0.0055	0.0412	0.5
Echinococcus granulosus	prolyl endopeptidase	0.0055	0.0412	0.0881
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0022	0.0071	0.5
Trypanosoma cruzi	oligopeptidase b	0.0022	0.0071	0.1726
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0052	0.0383	0.0266
Brugia malayi	Trypsin family protein	0.0346	0.3436	1
Loa Loa (eye worm)	hypothetical protein	0.0346	0.3436	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0346	0.3436	1
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0022	0.0071	0.1726
Brugia malayi	Trypsin family protein	0.0346	0.3436	1
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0052	0.0383	0.105
Schistosoma mansoni	cercarial elastase (S01 family)	0.0346	0.3436	1
Loa Loa (eye worm)	hypothetical protein	0.0346	0.3436	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0346	0.3436	1
Loa Loa (eye worm)	trypsin family protein	0.0346	0.3436	1
Onchocerca volvulus		0.0346	0.3436	1
Onchocerca volvulus		0.0052	0.0383	0.1081
Brugia malayi	Matrixin family protein	0.0018	0.0028	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0346	0.3436	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0346	0.3436	0.3356
Mycobacterium ulcerans	hypothetical protein	0.0346	0.3436	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0346	0.3436	1
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0055	0.0412	0.1166
Loa Loa (eye worm)	hypothetical protein	0.0346	0.3436	1
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0022	0.0071	0.1726
Echinococcus granulosus	glycoprotein Antigen 5	0.0346	0.3436	1
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0022	0.0071	0.1726
Echinococcus multilocularis	transmembrane protease serine 3	0.0346	0.3436	0.3356
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0346	0.3436	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0346	0.3436	1
Brugia malayi	Trypsin-like protease protein 5	0.0346	0.3436	1
Onchocerca volvulus		0.0052	0.0383	0.1081
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0346	0.3436	1
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0055	0.0412	1
Loa Loa (eye worm)	matrixin family protein	0.0016	0.0013	0.0038
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0052	0.0383	0.1081
Brugia malayi	Trypsin family protein	0.0346	0.3436	1
Onchocerca volvulus		0.0346	0.3436	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0346	0.3436	1
Trypanosoma cruzi	prolyl endopeptidase	0.0055	0.0412	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0412	0.1199
Echinococcus granulosus	subfamily M14A unassigned peptidase	0.0052	0.0383	0.0793
Schistosoma mansoni	hypothetical protein	0.0346	0.3436	1
Trypanosoma brucei	prolyl endopeptidase	0.0055	0.0412	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0291	0.0847
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0055	0.0412	0.1135
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0346	0.3436	1
Echinococcus multilocularis	enteropeptidase	0.0346	0.3436	0.3356
Echinococcus multilocularis	glycoprotein Antigen 5	0.0346	0.3436	0.3356
Trypanosoma brucei	oligopeptidase b	0.0022	0.0071	0.1726
Loa Loa (eye worm)	matrixin family protein	0.0018	0.0028	0.0082
Schistosoma mansoni	cercarial elastase (S01 family)	0.0346	0.3436	1
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0049	0.0353	1
Brugia malayi	hypothetical protein	0.0346	0.3436	1
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0346	0.3436	1
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0022	0.0071	0.0207
Schistosoma mansoni	cercarial elastase (S01 family)	0.0346	0.3436	1
Schistosoma mansoni	hypothetical protein	0.0346	0.3436	1
Onchocerca volvulus		0.0346	0.3436	1
Onchocerca volvulus		0.0346	0.3436	1
Loa Loa (eye worm)	hypothetical protein	0.0346	0.3436	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0346	0.3436	1
Brugia malayi	Trypsin family protein	0.0346	0.3436	1
Onchocerca volvulus		0.0052	0.0383	0.1081
Loa Loa (eye worm)	hypothetical protein	0.0346	0.3436	1
Onchocerca volvulus		0.0052	0.0383	0.1081
Schistosoma mansoni	cercarial elastase (S01 family)	0.0346	0.3436	1
Trypanosoma cruzi	oligopeptidase b	0.0022	0.0071	0.1726
Schistosoma mansoni	cercarial elastase (S01 family)	0.0346	0.3436	1
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0022	0.0071	0.1726

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-cyp2c9 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-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-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 2.238721139 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
Potency (functional)	1.636 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)	2.6169 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

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

ChEMBL: CHEMBL1725964

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 1484680