TDR Targets

Basic information

Technical information

TDR Targets ID: 1396417
Name: 3-(4-chlorophenyl)-1-[[2-[1-[3-chloro-5-(trif luoromethyl)pyridin-2-yl]piperidin-4-ylidene] acetyl]amino]urea
MW: 488.29 | Formula: C20H18Cl2F3N5O2
H donors: 3 H acceptors: 3 LogP: 4.03 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)Cl)NNC(=O)C=C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
InChi: 1S/C20H18Cl2F3N5O2/c21-14-1-3-15(4-2-14)27-19(32)29-28-17(31)9-12-5-7-30(8-6-12)18-16(22)10-13(11-26-18)20(23,24)25/h1-4,9-11H,5-8H2,(H,28,31)(H2,27,29,32)
InChiKey: QMAZOOUMAZQWGI-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

3-(4-chlorophenyl)-1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-4-piperidylidene]acetyl]amino]urea
3-(4-chlorophenyl)-1-[[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-4-piperidinylidene]-1-oxoethyl]amino]urea
3-(4-chlorophenyl)-1-[2-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ylidene]ethanoylamino]urea
1G-951
MLS000546397
N-(4-chlorophenyl)-2-(2-{1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylidene}acetyl)-1-hydrazinecarboxamide
SMR000169567

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.026	0.141	0.141
Brugia malayi	Cathepsin L-like precursor	0.0228	0.1056	0.1056
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Entamoeba histolytica	cysteine proteinase, putative	0.0228	0.1056	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0367	0.2595	1
Loa Loa (eye worm)	ctsf protein	0.0228	0.1056	0.0745
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0367	0.2595	0.2595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0162	0.0336	0.1295
Schistosoma mansoni	hypothetical protein	0.0205	0.0803	0.0803
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Onchocerca volvulus		0.0228	0.1056	1
Onchocerca volvulus	Cathepsin L homolog	0.0228	0.1056	1
Loa Loa (eye worm)	cathepsin B	0.0367	0.2595	0.2338
Onchocerca volvulus		0.0228	0.1056	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0228	0.1056	0.1056
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0228	0.1056	0.4071
Entamoeba histolytica	cysteine proteinase, putative	0.0162	0.0336	0.3182
Onchocerca volvulus	Cathepsin L homolog	0.0228	0.1056	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0228	0.1056	0.1056
Echinococcus multilocularis	cathepsin L cysteine protease	0.0228	0.1056	0.1056
Leishmania major	cathepsin L-like protease	0.0325	0.2131	0.698
Brugia malayi	Cathepsin L-like precursor	0.0228	0.1056	0.1056
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0228	0.1056	0.1056
Onchocerca volvulus		0.0228	0.1056	1
Onchocerca volvulus		0.0228	0.1056	1
Onchocerca volvulus		0.0228	0.1056	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0162	0.0336	0.0336
Entamoeba histolytica	cysteine proteinase, putative	0.0228	0.1056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Loa Loa (eye worm)	cysteine protease	0.0228	0.1056	0.0745
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0228	0.1056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0228	0.1056	0.4071
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0228	0.1056	0.4071
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0228	0.1056	0.4071
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0228	0.1056	0.1056
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0228	0.1056	0.4071
Echinococcus granulosus	cathepsin l1	0.0162	0.0336	0.0336
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Brugia malayi	Cathepsin L-like precursor	0.0228	0.1056	0.1056
Schistosoma mansoni	hypothetical protein	0.0205	0.0803	0.0803
Plasmodium vivax	vivapain-2	0.0228	0.1056	1
Brugia malayi	Cathepsin L-like precursor	0.0162	0.0336	0.0336
Toxoplasma gondii	cathepsin B	0.0367	0.2595	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Leishmania major	cathepsin L-like protease	0.0325	0.2131	0.698
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Loa Loa (eye worm)	fibroinase	0.0228	0.1056	0.0745
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Entamoeba histolytica	cysteine protease, putative	0.0228	0.1056	1
Loa Loa (eye worm)	hypothetical protein	0.0228	0.1056	0.0745
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0162	0.0336	0.1295
Brugia malayi	Cathepsin L-like precursor	0.0228	0.1056	0.1056
Onchocerca volvulus		0.0228	0.1056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Plasmodium vivax	vivapain-2	0.0228	0.1056	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0325	0.2131	0.2131
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0228	0.1056	0.0745
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0162	0.0336	0.0336
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0228	0.1056	0.4071
Leishmania major	cathepsin L-like protease	0.0325	0.2131	0.698
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0228	0.1056	1
Echinococcus multilocularis	cysteine protease	0.0228	0.1056	0.1056
Giardia lamblia	Cathepsin B precursor	0.0367	0.2595	0.5
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0367	0.2595	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0228	0.1056	0.0745
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Echinococcus multilocularis	cathepsin L cysteine protease	0.0228	0.1056	0.1056
Brugia malayi	Papain family cysteine protease containing protein	0.0228	0.1056	0.1056
Brugia malayi	Cathepsin L-like precursor	0.0162	0.0336	0.0336
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Onchocerca volvulus	Cathepsin F homolog	0.0228	0.1056	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0228	0.1056	0.4071
Trypanosoma cruzi	cysteine peptidase, putative	0.0325	0.2131	0.2131
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0228	0.1056	0.4071
Trypanosoma cruzi	cysteine peptidase, putative	0.0325	0.2131	0.2131
Echinococcus granulosus	geminin	0.0205	0.0803	0.0803
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Echinococcus multilocularis	geminin	0.0205	0.0803	0.0803
Giardia lamblia	Cathepsin B precursor	0.0367	0.2595	0.5
Brugia malayi	Cathepsin L-like precursor	0.0228	0.1056	0.1056
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0325	0.2131	0.8209
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0228	0.1056	0.4071
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0367	0.2595	0.2595
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0228	0.1056	1
Brugia malayi	Cathepsin L-like precursor	0.0228	0.1056	0.1056
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Schistosoma mansoni	cathepsin F (C01 family)	0.0228	0.1056	0.1056
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Brugia malayi	cathepsin L-like precursor	0.0162	0.0336	0.0336
Schistosoma mansoni	cathepsin F (C01 family)	0.0228	0.1056	0.1056
Onchocerca volvulus		0.0228	0.1056	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0325	0.2131	0.2131
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0228	0.1056	0.4071
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0367	0.2595	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0228	0.1056	0.4071
Echinococcus granulosus	cathepsin l1	0.0228	0.1056	0.1056
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0228	0.1056	0.4071
Echinococcus multilocularis	cysteine protease	0.0228	0.1056	0.1056
Giardia lamblia	Cathepsin B precursor	0.0367	0.2595	0.5
Trypanosoma cruzi	major cysteine proteinase, putative	0.0164	0.0354	0.0354
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0228	0.1056	0.1056

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0046 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	1 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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)	79.4328 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

ChEMBL: CHEMBL1517262

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1396417