TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 552.879 | Formula: C29H24Cl3N3O2
H donors: 2 H acceptors: 2 LogP: 7.75 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)c1cc2[C@H](NC(=O)c3ccccc3N)CC(Oc2nc1c1ccc(cc1Cl)Cl)(C)C
InChi: 1S/C29H24Cl3N3O2/c1-29(2)15-25(34-27(36)20-5-3-4-6-24(20)33)22-14-21(16-7-9-17(30)10-8-16)26(35-28(22)37-29)19-12-11-18(31)13-23(19)32/h3-14,25H,15,33H2,1-2H3,(H,34,36)/t25-/m1/s1
InChiKey: VYDCJJLOXCGZJB-RUZDIDTESA-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
Homo sapiens	cannabinoid receptor 1 (brain)	Starlite/ChEMBL	References
Homo sapiens	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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.0643	0.0643
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.0643	0.0643
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.001	0.0049	0.0049
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0049	0.0049
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.0643	0.0643
Onchocerca volvulus		0.0021	0.0643	0.0597
Schistosoma mansoni	zinc finger protein	0.001	0.0049	0.0049
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0199	1	1
Brugia malayi	MH2 domain containing protein	0.0134	0.6583	0.6583
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.0643	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0113	0.0113
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.001	0.0049	0.0765
Schistosoma mansoni	tyrosinase precursor	0.0199	1	1
Loa Loa (eye worm)	ShTK domain-containing protein	0.0199	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0643	0.0643
Onchocerca volvulus		0.0199	1	1
Brugia malayi	orphan nuclear receptor NR2E1	0.001	0.0049	0.0049
Loa Loa (eye worm)	DR-78	0.001	0.0049	0.0049
Echinococcus multilocularis	nuclear receptor nhr 48	0.001	0.0049	0.0765
Schistosoma mansoni	nuclear receptor nhr-48	0.001	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0199	1	1
Brugia malayi	hypothetical protein	0.0011	0.0113	0.0113
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0199	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.0643	1
Schistosoma mansoni	tyrosinase precursor	0.0199	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.0643	1
Brugia malayi	ecdysteroid receptor	0.0021	0.0643	0.0643
Onchocerca volvulus	Protein ultraspiracle homolog	0.0021	0.0643	0.0597
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0113	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0643	0.0643
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.0643	0.0643
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.0643	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.0643	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0643	0.0643
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.0643	1
Brugia malayi	Common central domain of tyrosinase family protein	0.0199	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0021	0.0643	0.0597
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.001	0.0049	0.0765
Brugia malayi	nuclear receptor NHR-88	0.001	0.0049	0.0049
Schistosoma mansoni	coup transcription factor	0.0021	0.0643	0.0643
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.0643	0.0643
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0643	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0011	0.0113	0.0113
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0643	0.0643
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0643	0.0643
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0049	0.0765
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0113	0.0113
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0643	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.001	0.0049	0.0765
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0049	0.0049
Loa Loa (eye worm)	ShTK domain-containing protein	0.0199	1	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Brugia malayi	conserved hypotetical protein	0.001	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0643	0.0643
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0643	0.0643
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0643	0.0643
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.0643	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0643	0.0643
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.001	0.0049	0.0049
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.6583	0.6583
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.0643	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.0643	0.0643
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0199	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.001	0.0049	0.0765
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0643	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.0643	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.0643	0.0643
Brugia malayi	nuclear hormone receptor	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0643	0.0643
Loa Loa (eye worm)	nuclear receptor NHR-67	0.001	0.0049	0.0049
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0011	0.0113	0.1754
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0113	0.0113
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0011	0.0113	0.1754
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.6583	0.6583
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0199	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0011	0.0113	0.0113
Brugia malayi	nuclear receptor RXR	0.001	0.0049	0.0049
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.0643	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0643	0.0643
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.0643	1
Brugia malayi	Nuclear hormone receptor E75	0.001	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.001	0.0049	0.0049
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.0643	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.0643	0.0643
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.0643	0.0643
Loa Loa (eye worm)	nuclear hormone receptor	0.001	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.0643	0.0643
Brugia malayi	steroid hormone receptor	0.0021	0.0643	0.0643
Onchocerca volvulus		0.0199	1	1
Schistosoma mansoni	nuclear receptor	0.001	0.0049	0.0049
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0021	0.0643	0.0597
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Brugia malayi	nuclear hormone receptor family member odr-7	0.001	0.0049	0.0049
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0113	0.0113
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.0643	1
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.0643	0.0643
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.001	0.0049	0.0765
Schistosoma mansoni	nuclear receptor	0.001	0.0049	0.0049
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0049	0.0765
Brugia malayi	nuclear receptor NHR-67	0.001	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.001	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0643	0.0643
Brugia malayi	nuclear hormone receptor	0.001	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.0643	0.0643
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.0643	1
Brugia malayi	Nuclear hormone receptor E75	0.001	0.0049	0.0049
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.0643	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0113	0.0113
Onchocerca volvulus		0.0199	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0113	0.0113
Brugia malayi	hypothetical protein	0.001	0.0049	0.0049
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0643	0.0643
Onchocerca volvulus		0.0199	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0113	0.0113
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0643	0.0643
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.0643	0.0643
Brugia malayi	ecdysone receptor	0.001	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0643	0.0643
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0199	1	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.001	0.0049	0.0765
Brugia malayi	hypothetical protein	0.0011	0.0113	0.0113
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0643	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.001	0.0049	0.0765
Brugia malayi	nuclear receptor RXR	0.0011	0.0113	0.0113
Loa Loa (eye worm)	tyrosinase 1	0.0199	1	1
Echinococcus granulosus	nuclear receptor nhr 48	0.001	0.0049	0.0765
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.001	0.0049	0.0765
Brugia malayi	hypothetical protein	0.001	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.001	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0643	0.0643
Brugia malayi	tailless protein	0.001	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0643	0.0643
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.0643	0.0643
Brugia malayi	nuclear hormone receptor family member nhr-6	0.001	0.0049	0.0049
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.0643	0.0643
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0643	0.0643

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.3 nM	Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells	ChEMBL.	20423086
IC50 (binding)	= 350 nM	Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells	ChEMBL.	20423086
IC50 (binding)	> 30 uM	Displacement of [35S]MK499 from human ERG expressed in HEK293 cells	ChEMBL.	20423086
Inhibition (functional)		Inverse agonist activity at human recombinant cannabinoid CB1 receptor expressed in CHO cellssassessed as inhibition of forskolin-stimulated increase in intracellular cAMP level	ChEMBL.	20423086
Inhibition (functional)		Inverse agonist activity at human recombinant cannabinoid CB2 receptor expressed in CHO cellssassessed as inhibition of forskolin-stimulated increase in intracellular cAMP level	ChEMBL.	20423086

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: CHEMBL1094840

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 1129324