TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 368.862 | Formula: C16H25ClN6O2
H donors: 0 H acceptors: 3 LogP: 0.69 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCCC/C/1=N\CCCn1cnc2c1c(=O)n(C)c(=O)n2C.Cl
InChi: 1S/C16H24N6O2.ClH/c1-19-9-5-4-7-12(19)17-8-6-10-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2;/h11H,4-10H2,1-3H3;1H/b17-12+;
InChiKey: KEIIZLXQPYLHPQ-KCUXUEJTSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Brugia malayi	cathepsin L-like precursor	0.0058	0.0416	0.0416
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0082	0.1306	0.0929
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Brugia malayi	Cathepsin L-like precursor	0.0082	0.1306	0.1306
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Giardia lamblia	Cathepsin B precursor	0.0114	0.2478	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Echinococcus granulosus	cathepsin l1	0.0058	0.0416	0.0416
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Brugia malayi	Cathepsin L-like precursor	0.0058	0.0416	0.0416
Loa Loa (eye worm)	cathepsin B	0.0114	0.2478	0.2152
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0082	0.1306	1
Loa Loa (eye worm)	cysteine protease	0.0082	0.1306	0.0929
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0114	0.2478	1
Echinococcus granulosus	cathepsin b	0.0317	1	1
Onchocerca volvulus		0.0082	0.1306	1
Brugia malayi	Cathepsin L-like precursor	0.0082	0.1306	0.1306
Giardia lamblia	Cathepsin B precursor	0.0114	0.2478	0.5
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0058	0.0416	0.0416
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0082	0.1306	0.527
Giardia lamblia	Cathepsin B precursor	0.0114	0.2478	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0082	0.1306	1
Brugia malayi	Cathepsin L-like precursor	0.0058	0.0416	0.0416
Trypanosoma cruzi	cysteine peptidase, putative	0.0082	0.1306	0.1306
Onchocerca volvulus		0.0082	0.1306	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0114	0.2478	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Onchocerca volvulus		0.0082	0.1306	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0082	0.1306	0.1306
Brugia malayi	Cathepsin L-like precursor	0.0082	0.1306	0.1306
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Brugia malayi	Cathepsin L-like precursor	0.0082	0.1306	0.1306
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0082	0.1306	0.527
Echinococcus multilocularis	cathepsin b	0.0317	1	1
Loa Loa (eye worm)	hypothetical protein	0.0317	1	1
Loa Loa (eye worm)	ctsf protein	0.0082	0.1306	0.0929
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0082	0.1306	0.527
Entamoeba histolytica	cysteine proteinase, putative	0.0082	0.1306	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0082	0.1306	0.1306
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0082	0.1306	0.527
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0114	0.2478	0.2478
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0082	0.1306	0.527
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0317	1	1
Echinococcus multilocularis	cathepsin b	0.0317	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0317	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Echinococcus multilocularis	cysteine protease	0.0082	0.1306	0.1306
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0058	0.0416	0.0416
Plasmodium vivax	vivapain-2	0.0082	0.1306	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0114	0.2478	1
Echinococcus granulosus	cathepsin b	0.0317	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0082	0.1306	0.1306
Onchocerca volvulus	Cathepsin L homolog	0.0082	0.1306	1
Toxoplasma gondii	cathepsin B	0.0114	0.2478	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0082	0.1306	0.1306
Onchocerca volvulus		0.0082	0.1306	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0082	0.1306	0.1306
Echinococcus multilocularis	cysteine protease	0.0082	0.1306	0.1306
Onchocerca volvulus	Cathepsin L homolog	0.0082	0.1306	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0082	0.1306	0.1306
Entamoeba histolytica	cysteine proteinase, putative	0.0082	0.1306	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Entamoeba histolytica	cysteine proteinase, putative	0.0058	0.0416	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0082	0.1306	0.1306
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0416	0.1677
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0082	0.1306	0.527
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Onchocerca volvulus		0.0082	0.1306	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0082	0.1306	0.527
Plasmodium vivax	vivapain-2	0.0082	0.1306	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0082	0.1306	0.527
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0082	0.1306	0.527
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Loa Loa (eye worm)	fibroinase	0.0082	0.1306	0.0929
Brugia malayi	Cathepsin L-like precursor	0.0082	0.1306	0.1306
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0082	0.1306	0.527
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Echinococcus granulosus	cathepsin l1	0.0082	0.1306	0.1306
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.1306	0.527
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0114	0.2478	0.2478
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0082	0.1306	0.1306
Schistosoma mansoni	cathepsin F (C01 family)	0.0058	0.0416	0.0416
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0317	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0082	0.1306	0.1306
Onchocerca volvulus	Cathepsin F homolog	0.0082	0.1306	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Brugia malayi	Cathepsin L-like precursor	0.0082	0.1306	0.1306
Onchocerca volvulus		0.0082	0.1306	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0082	0.1306	0.1306
Brugia malayi	Papain family cysteine protease containing protein	0.0082	0.1306	0.1306
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0082	0.1306	0.0929
Onchocerca volvulus		0.0082	0.1306	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1306	0.0929
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Entamoeba histolytica	cysteine protease, putative	0.0082	0.1306	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0082	0.1306	0.1306
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0317	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0082	0.1306	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0082	0.1306	0.527
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0058	0.0416	0.1677
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0082	0.1306	0.1306
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0317	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0082	0.1306	0.527

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-cyp2c19 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-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-cyp3a4 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-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
Potency (functional)	1.8526 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)	44.6684 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

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: CHEMBL3210029

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 1887398