TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.604 | Formula: C27H30N2O2S
H donors: 1 H acceptors: 2 LogP: 6.22 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cn(C)c2c(c1=O)ccc(c2)Sc1ccccc1)N[C@H]1[C@]2(C)CCC(C1(C)C)C2
InChi: 1S/C27H30N2O2S/c1-26(2)17-12-13-27(3,15-17)25(26)28-24(31)21-16-29(4)22-14-19(10-11-20(22)23(21)30)32-18-8-6-5-7-9-18/h5-11,14,16-17,25H,12-13,15H2,1-4H3,(H,28,31)/t17?,25-,27-/m1/s1
InChiKey: MJLVEHGDNFWHFO-XKIQXPFDSA-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
Entamoeba histolytica	hypothetical protein	0.0035	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.1372	0.1878
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.1372	0.1084
Entamoeba histolytica	hypothetical protein	0.0035	1	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0323	0.0546
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.5908	0.5772
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.3909	0.5
Toxoplasma gondii	propionate-CoA ligase	0.0007	0.0323	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.1372	0.1878
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.1372	0.1084
Loa Loa (eye worm)	hypothetical protein	0.001	0.1372	0.1878
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.1372	0.1084
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.5908	1
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.1372	0.1878
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.1372	0.1084
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.1372	0.1084
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.0323	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.3909	0.6617
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0323	0.0546
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.5908	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.5908	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.5908	0.5772
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.5908	1
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0323	0.0546
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.1372	0.1084
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0323	0.0546
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.1372	0.1878
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.3909	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.1372	0.1084
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.1372	0.1878
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.5908	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.3587	0.6071
Schistosoma mansoni	thyroid hormone receptor	0.001	0.1372	0.1084
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.1372	0.1084
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.1372	0.1084
Loa Loa (eye worm)	hypothetical protein	0.0023	0.5908	1
Brugia malayi	nuclear hormone receptor	0.001	0.1372	0.1084
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0323	0.5
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0.0323	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.1372	0.1084
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.5908	1
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.1372	0.1084
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.1372	0.1878
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.1372	0.1084
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.1372	0.1878
Loa Loa (eye worm)	hypothetical protein	0.001	0.1372	0.1878
Entamoeba histolytica	hypothetical protein	0.0035	1	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.5908	1
Echinococcus granulosus	FTZ F1 alpha	0.001	0.1372	0.1084
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.1372	0.1084
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0323	0.0546
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.5908	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.5908	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.5908	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.1372	0.1878
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.1372	0.1084
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.1372	0.1084
Loa Loa (eye worm)	hypothetical protein	0.0017	0.3909	0.6421
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0323	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.1372	0.1084
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.1372	0.1084
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.1372	0.1084
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.5908	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.1372	0.1878
Schistosoma mansoni	hypothetical protein	0.0035	1	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.1372	0.1084
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.1372	0.1084
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.3587	0.6071
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0323	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.3587	0.6071
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.5908	0.5772
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.1372	0.1084
Loa Loa (eye worm)	hypothetical protein	0.001	0.1372	0.1878
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.5908	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.1372	0.1084
Schistosoma mansoni	transcription factor LCR-F1	0.0035	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.3909	0.6421
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0323	0.0546
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.1372	0.1084
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0.0323	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.1372	0.1084
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.1372	0.1084
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.1372	0.1084
Loa Loa (eye worm)	hypothetical protein	0.001	0.1372	0.1878
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.5908	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.1372	0.1878
Brugia malayi	steroid hormone receptor	0.001	0.1372	0.1084
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.1372	0.1084
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.1372	0.1878
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.1372	0.1084
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.1372	0.1084
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.5908	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0323	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.3909	0.6421
Loa Loa (eye worm)	hypothetical protein	0.001	0.1372	0.1878
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0323	0.0546
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.3909	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.1372	0.1084
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.5908	0.5772
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0323	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.3587	0.6071
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.1372	0.1084
Onchocerca volvulus		0.001	0.1372	0.1878
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.5908	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.1372	0.1084
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.5908	0.5772
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.1372	0.1084
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.0323	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.1372	0.1084
Loa Loa (eye worm)	hypothetical protein	0.0017	0.3909	0.6421
Loa Loa (eye worm)	hypothetical protein	0.001	0.1372	0.1878
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0323	0.0546
Brugia malayi	nuclear receptor NHR-88	0.001	0.1372	0.1084
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0007	0.0323	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.1372	0.1084
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0323	0.0546
Onchocerca volvulus		0.0023	0.5908	1
Schistosoma mansoni	nuclear hormone receptor	0.001	0.1372	0.1084
Brugia malayi	ecdysteroid receptor	0.001	0.1372	0.1084
Entamoeba histolytica	hypothetical protein	0.0035	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.5908	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.1372	0.1084
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.5908	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.5908	0.5772
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.1372	0.1878
Loa Loa (eye worm)	hypothetical protein	0.0017	0.3909	0.6421
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.1372	0.1084
Loa Loa (eye worm)	hypothetical protein	0.0017	0.3909	0.6421
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0323	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.1372	0.1084
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.1372	0.1084
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.1372	0.1084
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.1372	0.1084
Schistosoma mansoni	coup transcription factor	0.001	0.1372	0.1084
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0323	0.0546
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.1372	0.1878
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.1372	0.1084
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.1372	0.1084

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 16 nM	Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes	ChEMBL.	23085772
Ki (binding)	= 1866.9 nM	Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane	ChEMBL.	23085772

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: CHEMBL2152809

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 1719787