TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.428 | Formula: C27H27Cl2N3O2
H donors: 1 H acceptors: 2 LogP: 7.92 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc2c(c1)oc1c2n(nc1C(=O)N[C@H]1CC2C([C@@]1(C)CC2)(C)C)c1ccc(cc1Cl)Cl
InChi: 1S/C27H27Cl2N3O2/c1-14-5-7-17-20(11-14)34-24-22(31-32(23(17)24)19-8-6-16(28)13-18(19)29)25(33)30-21-12-15-9-10-27(21,4)26(15,2)3/h5-8,11,13,15,21H,9-10,12H2,1-4H3,(H,30,33)/t15?,21-,27-/m0/s1
InChiKey: CNBPDTSHWYACCT-VYXAIIGSSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	cannabinoid receptor 1 (brain)	Starlite/ChEMBL	References
Mus musculus	cannabinoid receptor 2 (macrophage)	Starlite/ChEMBL	References

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
Echinococcus granulosus	Mastin	0.0055	0.0479	0.7564
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Schistosoma mansoni	cathepsin F (C01 family)	0.0059	0.0633	0.0633
Brugia malayi	Papain family cysteine protease containing protein	0.0059	0.0633	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0222	0.5853	1
Loa Loa (eye worm)	ctsf protein	0.0059	0.0633	1
Mycobacterium ulcerans	hypothetical protein	0.0055	0.0479	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0479	0.7564
Trypanosoma cruzi	cysteine peptidase, putative	0.0059	0.0633	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Echinococcus multilocularis	cysteine protease	0.0059	0.0633	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0479	0.7564
Leishmania major	cathepsin L-like protease	0.0059	0.0633	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0055	0.0479	0.0479
Loa Loa (eye worm)	cysteine protease	0.0059	0.0633	1
Onchocerca volvulus		0.0055	0.0479	0.7564
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0055	0.0479	0.7564
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0479	0.7564
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0055	0.0479	0.0479
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0059	0.0633	1
Onchocerca volvulus		0.0055	0.0479	0.7564
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.035	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Toxoplasma gondii	preprocathepsin c precursor, putative	0.035	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.035	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.0633	0.1082
Toxoplasma gondii	cathepsin CPC2	0.014	0.3218	0.276
Brugia malayi	hypothetical protein	0.0055	0.0479	0.7564
Echinococcus granulosus	glycoprotein Antigen 5	0.0055	0.0479	0.7564
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0055	0.0479	0.0479
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0055	0.0479	0.7564
Onchocerca volvulus	Cathepsin L homolog	0.0059	0.0633	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0059	0.0633	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0479	0.7564
Brugia malayi	Trypsin family protein	0.0055	0.0479	0.7564
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.0633	0.1082
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Trypanosoma cruzi	cysteine peptidase, putative	0.0059	0.0633	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0055	0.0479	0.0479
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Onchocerca volvulus		0.0059	0.0633	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Onchocerca volvulus	Cathepsin L homolog	0.0059	0.0633	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0059	0.0633	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.014	0.3218	0.276
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0059	0.0633	0.1082
Onchocerca volvulus		0.0059	0.0633	1
Brugia malayi	Cathepsin L-like precursor	0.0059	0.0633	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.0633	0.1082
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Trypanosoma cruzi	cruzipain precursor, putative	0.0059	0.0633	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0633	1
Leishmania major	cathepsin L-like protease	0.0059	0.0633	0.5
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0055	0.0479	0.0479
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0055	0.0479	0.0479
Leishmania major	cysteine peptidase A (CPA)	0.0059	0.0633	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0059	0.0633	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Leishmania major	cathepsin L-like protease	0.0059	0.0633	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0059	0.0633	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0479	0.7564
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0059	0.0633	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Onchocerca volvulus		0.0055	0.0479	0.7564
Leishmania major	cathepsin L-like protease	0.0059	0.0633	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Brugia malayi	Trypsin family protein	0.0055	0.0479	0.7564
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0479	0.7564
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Schistosoma mansoni	hypothetical protein	0.0055	0.0479	0.0479
Echinococcus granulosus	enteropeptidase	0.0055	0.0479	0.7564
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0479	0.7564
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Echinococcus granulosus	transmembrane protease serine 3	0.0055	0.0479	0.7564
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0059	0.0633	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.0633	0.1082
Leishmania major	cathepsin L-like protease	0.0059	0.0633	0.5
Onchocerca volvulus		0.0055	0.0479	0.7564
Echinococcus granulosus	cathepsin l1	0.0059	0.0633	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0055	0.0479	0.0479
Entamoeba histolytica	cysteine proteinase, putative	0.0059	0.0633	1
Onchocerca volvulus		0.0059	0.0633	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Brugia malayi	Cathepsin L-like precursor	0.0059	0.0633	1
Brugia malayi	Cathepsin L-like precursor	0.0059	0.0633	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.035	1	1
Brugia malayi	Cathepsin L-like precursor	0.0059	0.0633	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.0633	0.1082
Brugia malayi	Cathepsin L-like precursor	0.0059	0.0633	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.035	1	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0055	0.0479	0.7564
Echinococcus multilocularis	cathepsin L cysteine protease	0.0059	0.0633	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0055	0.0479	0.0479
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.0633	0.1082
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Onchocerca volvulus		0.0055	0.0479	0.7564
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Leishmania major	cathepsin L-like protease	0.0059	0.0633	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0059	0.0633	0.0633
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.0633	0.1082
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Brugia malayi	Trypsin-like protease protein 5	0.0055	0.0479	0.7564
Trypanosoma cruzi	cysteine peptidase, putative	0.0059	0.0633	1
Loa Loa (eye worm)	fibroinase	0.0059	0.0633	1
Onchocerca volvulus		0.0059	0.0633	1
Onchocerca volvulus	Cathepsin F homolog	0.0059	0.0633	1
Brugia malayi	Trypsin family protein	0.0055	0.0479	0.7564
Echinococcus multilocularis	cysteine protease	0.0059	0.0633	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0059	0.0633	0.1082
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.014	0.3218	0.276
Leishmania major	cathepsin L-like protease	0.0059	0.0633	0.5
Onchocerca volvulus		0.0055	0.0479	0.7564
Trypanosoma cruzi	cysteine peptidase, putative	0.0059	0.0633	1
Brugia malayi	Trypsin family protein	0.0055	0.0479	0.7564
Loa Loa (eye worm)	trypsin family protein	0.0055	0.0479	0.7564
Onchocerca volvulus		0.0059	0.0633	1
Brugia malayi	Cathepsin L-like precursor	0.0059	0.0633	1
Entamoeba histolytica	cysteine protease, putative	0.0059	0.0633	1
Leishmania major	cathepsin L-like protease	0.0059	0.0633	0.5
Schistosoma mansoni	hypothetical protein	0.0055	0.0479	0.0479
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.0633	0.1082
Toxoplasma gondii	cathepsin CPC1	0.035	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0059	0.0633	0.1082
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0059	0.0633	0.1082
Onchocerca volvulus		0.0059	0.0633	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0055	0.0479	0.0479
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0059	0.0633	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.035	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0059	0.0633	1
Onchocerca volvulus		0.0059	0.0633	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Intrinsic activity (binding)	= 189 %	Intrinsic activity at CB2 receptor in human HL60 cells assessed as upregulation of phosphorylated ERK1/2 expression at 10 nM after 15 mins by Western blotting analysis relative to control	ChEMBL.	24922543
Ki (binding)	= 3.5 nM	Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis	ChEMBL.	24922543
Ki (binding)	= 469 nM	Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis	ChEMBL.	24922543

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: CHEMBL3290449

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1917108