TDR Targets

Basic information

Technical information

TDR Targets ID: 1067979
Name: (4aS,8R,8aS)-2-cyclopropyl-N-[(4-methoxypheny l)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoqui noline-8-carboxamide
MW: 354.443 | Formula: C21H26N2O3
H donors: 1 H acceptors: 2 LogP: 2.07 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CC=C[C@H]2[C@@H]1C(=O)N(CC2)C1CC1
InChi: 1S/C21H26N2O3/c1-26-17-9-5-14(6-10-17)13-22-20(24)18-4-2-3-15-11-12-23(16-7-8-16)21(25)19(15)18/h2-3,5-6,9-10,15-16,18-19H,4,7-8,11-13H2,1H3,(H,22,24)/t15-,18-,19+/m1/s1
InChiKey: PSHGLAOJJIRVSO-LZQZEXGQSA-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

(4aS,8R,8aS)-2-cyclopropyl-1-keto-N-(4-methoxybenzyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0254	0.0436
Entamoeba histolytica	hypothetical protein	0.0157	0.291	1
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.1114	0.1272
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.087	0.1366
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0593	0.0677
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0064	0.1054	0.1656
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0593	0.0677
Echinococcus granulosus	histone lysine methyltransferase setb	0.0064	0.1054	0.1656
Schistosoma mansoni	hypothetical protein	0.033	0.6364	1
Schistosoma mansoni	hypothetical protein	0.004	0.0563	0.0885
Schistosoma mansoni	hypothetical protein	0.004	0.0563	0.0885
Entamoeba histolytica	hypothetical protein	0.0157	0.291	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1114	0.1751
Schistosoma mansoni	hypothetical protein	0.004	0.0563	0.0885
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.1114	0.1751
Schistosoma mansoni	hypothetical protein	0.004	0.0563	0.0885
Loa Loa (eye worm)	hypothetical protein	0.0018	0.013	0.0149
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.1695	0.5625
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1054	0.1204
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0133	0.0209
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0157	0.291	0.4573
Plasmodium vivax	SET domain protein, putative	0.0064	0.1054	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0254	1
Brugia malayi	Pre-SET motif family protein	0.0064	0.1054	0.1204
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0133	0.023
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0254	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0254	1
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0593	0.0931
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1114	0.1751
Loa Loa (eye worm)	hypothetical protein	0.0018	0.013	0.0149
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0254	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0254	0.5
Echinococcus granulosus	expressed conserved protein	0.0091	0.1578	0.248
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0254	0.029
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.087	0.1366
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0593	0.0931
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0254	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0064	0.1054	0.1656
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0133	0.5
Schistosoma mansoni	ap endonuclease	0.0018	0.0133	0.0209
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0064	0.1054	0.1656
Loa Loa (eye worm)	hypothetical protein	0.0018	0.013	0.0149
Onchocerca volvulus		0.0064	0.1054	0.1054
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0254	1
Echinococcus multilocularis	geminin	0.033	0.6364	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0254	1
Echinococcus granulosus	tar DNA binding protein	0.0067	0.1114	0.1751
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1114	0.1751
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0133	0.0152
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0593	0.0931
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0133	0.5
Entamoeba histolytica	hypothetical protein	0.0157	0.291	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0064	0.1054	0.1656
Onchocerca volvulus		0.0024	0.0254	0.0254
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0062	0.1007	0.1582
Brugia malayi	TAR-binding protein	0.0067	0.1114	0.1272
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0254	0.029
Echinococcus multilocularis	protein patched	0.0041	0.0593	0.0931
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.1695	0.1936
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0254	0.0436
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0254	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.0348	0.0397
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.087	0.0993
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0133	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.2524	0.3966
Loa Loa (eye worm)	RNA binding protein	0.0067	0.1114	0.1272
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.1114	0.1272
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0133	0.1588
Schistosoma mansoni	patched 1	0.0041	0.0593	0.0931
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0254	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0064	0.1054	0.1656
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0593	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0018	0.013	0.0149
Entamoeba histolytica	hypothetical protein	0.0157	0.291	1
Brugia malayi	CHE-14 protein	0.0041	0.0593	0.0677
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.2524	0.3966
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.1725	0.2711
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.087	0.0993
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0033	0.0425	0.0667
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0033	0.0425	0.0667
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0133	0.1261
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.013	0.1234
Brugia malayi	Cytochrome P450 family protein	0.0029	0.0348	0.0397
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.087	0.1366
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.1114	0.1272
Schistosoma mansoni	lipoxygenase	0.0033	0.0425	0.0667
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1114	0.1751
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0254	0.029
Schistosoma mansoni	hypothetical protein	0.033	0.6364	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.013	0.139
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.087	0.1366
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0254	1
Schistosoma mansoni	transcription factor LCR-F1	0.0157	0.291	0.4573
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0133	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0018	0.013	0.0149
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0064	0.1054	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0157	0.291	0.4573
Brugia malayi	hypothetical protein	0.0157	0.291	0.3323
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0254	1
Brugia malayi	RNA binding protein	0.0067	0.1114	0.1272
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0254	1
Echinococcus multilocularis	protein dispatched 1	0.0047	0.071	0.1115
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0133	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.087	0.1366
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0133	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1695	0.1936
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0133	0.0209
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0133	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0254	0.029
Brugia malayi	Pre-SET motif family protein	0.0449	0.8758	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.013	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0254	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.087	0.1366
Echinococcus granulosus	geminin	0.033	0.6364	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0133	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0254	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0133	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0779	0.089
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0449	0.8758	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.1695	0.2664
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0254	0.029
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0254	0.029
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.1695	0.2664
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0254	0.0436
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.087	0.1366
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.013	0.9786
Schistosoma mansoni	hypothetical protein	0.0157	0.291	0.4573
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0064	0.1054	0.1656
Echinococcus multilocularis	expressed conserved protein	0.0091	0.1578	0.248
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1114	0.1751

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.9953 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)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	100 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

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: CHEMBL1867421

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 1067979