TDR Targets

Basic information

Technical information

TDR Targets ID: 1393350
Name: N-(2,3-dimethylphenyl)-2-[[2-oxo-1-(pyridin-4 -ylmethyl)-6,7-dihydro-5H-cyclopenta[e]pyrimi din-4-yl]sulfanyl]acetamide
MW: 420.527 | Formula: C23H24N4O2S
H donors: 1 H acceptors: 3 LogP: 3.13 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc(c1C)C)CSc1nc(=O)n(c2c1CCC2)Cc1ccncc1
InChi: 1S/C23H24N4O2S/c1-15-5-3-7-19(16(15)2)25-21(28)14-30-22-18-6-4-8-20(18)27(23(29)26-22)13-17-9-11-24-12-10-17/h3,5,7,9-12H,4,6,8,13-14H2,1-2H3,(H,25,28)
InChiKey: ZYRFZUBWCGCWLO-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

N-(2,3-dimethylphenyl)-2-[[2-oxo-1-(4-pyridylmethyl)-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]sulfanyl]acetamide
N-(2,3-dimethylphenyl)-2-[[2-oxo-1-(4-pyridylmethyl)-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]thio]acetamide
N-(2,3-dimethylphenyl)-2-[[2-keto-1-(4-pyridylmethyl)-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]thio]acetamide
N-(2,3-dimethylphenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]sulfanyl]ethanamide
ZINC04330075
G857-0334
NCGC00137213-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cathepsin F (C01 family)	0.0058	0.0479	0.1323
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0058	0.0479	0.5
Brugia malayi	Cathepsin L-like precursor	0.0058	0.0479	0.1323
Onchocerca volvulus	Cathepsin L homolog	0.0058	0.0479	0.9206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Brugia malayi	Cathepsin L-like precursor	0.0058	0.0479	0.1323
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0058	0.0479	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0058	0.0479	0.0479
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0064	0.0635	0.1752
Loa Loa (eye worm)	cysteine protease	0.0058	0.0479	0.1323
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0058	0.0479	0.7551
Trypanosoma cruzi	cysteine peptidase, putative	0.0058	0.0479	0.1323
Trypanosoma cruzi	cysteine peptidase, putative	0.0058	0.0479	0.1323
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0058	0.0479	0.7551
Echinococcus granulosus	cathepsin b	0.0174	0.3623	0.3623
Brugia malayi	Cathepsin L-like precursor	0.0058	0.0479	0.1323
Onchocerca volvulus		0.006	0.0521	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0064	0.0635	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0521	0.1437
Echinococcus multilocularis	cathepsin b	0.0174	0.3623	0.3302
Entamoeba histolytica	cysteine proteinase, putative	0.0058	0.0479	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0058	0.0479	0.1323
Giardia lamblia	Cathepsin B precursor	0.0064	0.0635	0.5
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0479	0.1323
Onchocerca volvulus		0.0058	0.0479	0.9206
Loa Loa (eye worm)	ctsf protein	0.0058	0.0479	0.1323
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0058	0.0479	0.1323
Loa Loa (eye worm)	cathepsin B	0.0064	0.0635	0.1752
Onchocerca volvulus	Cathepsin F homolog	0.0058	0.0479	0.9206
Echinococcus granulosus	cathepsin l1	0.0058	0.0479	0.0479
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0058	0.0479	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0058	0.0479	0.7551
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0058	0.0479	0.7551
Brugia malayi	Cathepsin L-like precursor	0.0058	0.0479	0.1323
Trypanosoma cruzi	cruzipain precursor, putative	0.0058	0.0479	0.1323
Onchocerca volvulus		0.0058	0.0479	0.9206
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0058	0.0479	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0174	0.3623	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0058	0.0479	0.0479
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0058	0.0479	0.7551
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0064	0.0635	0.1752
Loa Loa (eye worm)	fibroinase	0.0058	0.0479	0.1323
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0058	0.0479	0.7551
Trypanosoma cruzi	cysteine peptidase, putative	0.0058	0.0479	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Onchocerca volvulus		0.0058	0.0479	0.9206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0058	0.0479	0.7551
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0174	0.3623	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0058	0.0479	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0058	0.0479	0.7551
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0058	0.0479	0.7551
Entamoeba histolytica	cysteine proteinase, putative	0.0058	0.0479	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0058	0.0479	0.1323
Onchocerca volvulus		0.0058	0.0479	0.9206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Entamoeba histolytica	cysteine protease, putative	0.0058	0.0479	1
Onchocerca volvulus		0.0058	0.0479	0.9206
Giardia lamblia	Cathepsin B precursor	0.0064	0.0635	0.5
Onchocerca volvulus		0.0058	0.0479	0.9206
Brugia malayi	Cathepsin L-like precursor	0.0058	0.0479	0.1323
Trypanosoma cruzi	cysteine peptidase, putative	0.0058	0.0479	0.1323
Onchocerca volvulus	Cathepsin L homolog	0.0058	0.0479	0.9206
Brugia malayi	Papain family cysteine protease containing protein	0.0058	0.0479	0.1323
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0064	0.0635	1
Plasmodium vivax	vivapain-2	0.0058	0.0479	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Onchocerca volvulus		0.0058	0.0479	0.9206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Giardia lamblia	Cathepsin B precursor	0.0064	0.0635	0.5
Loa Loa (eye worm)	hypothetical protein	0.0174	0.3623	1
Echinococcus multilocularis	cathepsin b	0.0174	0.3623	0.3302
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0174	0.3623	1
Echinococcus granulosus	cathepsin b	0.0174	0.3623	0.3623
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0174	0.3623	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Echinococcus multilocularis	tumor protein p63	0.0408	1	1
Plasmodium vivax	vivapain-2	0.0058	0.0479	0.5
Brugia malayi	cathepsin B-like cysteine proteinase	0.0174	0.3623	1
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0521	0.1437
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0174	0.3623	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0064	0.0635	1
Toxoplasma gondii	cathepsin B	0.0064	0.0635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0479	0.7551
Brugia malayi	Cathepsin L-like precursor	0.0058	0.0479	0.1323

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.3981 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (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: CHEMBL1528740

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1393350