TDR Targets

Basic information

Technical information

TDR Targets ID: 174629
Name: (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]ph enanthridine-3,10,11-triol
MW: 283.322 | Formula: C17H17NO3
H donors: 4 H acceptors: 3 LogP: 2.17 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)CN[C@H]1[C@H]2c2cc(O)c(cc2CC1)O
InChi: 1S/C17H17NO3/c19-11-2-3-12-10(5-11)8-18-14-4-1-9-6-15(20)16(21)7-13(9)17(12)14/h2-3,5-7,14,17-21H,1,4,8H2/t14-,17-/m1/s1
InChiKey: MUAVMRKFQDKLEB-RHSMWYFYSA-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
Rattus norvegicus	Adenylate cyclase type V	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	adenylate cyclase 9	Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus		Get druggable targets OG5_126919	All targets in OG5_126919
Brugia malayi	Adenylyl cyclase protein	Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus	Adenylate cyclase type 3 homolog	Get druggable targets OG5_126919	All targets in OG5_126919
Loa Loa (eye worm)	adenylyl cyclase 3	Get druggable targets OG5_126919	All targets in OG5_126919
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus	Adenylate cyclase type 2 homolog	Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus		Get druggable targets OG5_126919	All targets in OG5_126919
Echinococcus granulosus	adenylate cyclase 9	Get druggable targets OG5_126919	All targets in OG5_126919
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126919	All targets in OG5_126919

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	cyclin dependent kinase 5	0.018	0.2698	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0411	0.0411
Schistosoma mansoni	nephrin	0.0049	0.0572	0.1662
Onchocerca volvulus		0.0094	0.131	0.1266
Echinococcus multilocularis	roundabout 2	0.0023	0.0148	0.0548
Echinococcus multilocularis	Immunoglobulin	0.0039	0.0411	0.1524
Echinococcus multilocularis	Immunoglobulin	0.0039	0.0411	0.1524
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0023	0.0148	0.0548
Plasmodium vivax	protein kinase Crk2	0.018	0.2698	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0148	0.0148
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.018	0.2698	0.5
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0629	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0148	0.0148
Echinococcus granulosus	neuroglian	0.0049	0.0572	0.2119
Loa Loa (eye worm)	hypothetical protein	0.0094	0.131	0.131
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.018	0.2698	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0023	0.0148	0.0148
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.018	0.2698	0.2698
Trypanosoma cruzi	cdc2-related kinase 1	0.018	0.2698	0.5
Loa Loa (eye worm)	hypothetical protein	0.0178	0.2667	0.2667
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0616	0.0616
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0023	0.0148	0.0548
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0039	0.0411	0.0411
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0039	0.0411	0.1524
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0148	0.0148
Brugia malayi	Adenylyl cyclase protein	0.0094	0.131	0.131
Giardia lamblia	Kinase, CMGC CDK	0.018	0.2698	0.5
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0023	0.0148	0.0148
Onchocerca volvulus		0.009	0.1245	0.1195
Trichomonas vaginalis	CMGC family protein kinase	0.018	0.2698	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0411	0.0411
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.018	0.2698	0.2698
Echinococcus granulosus	roundabout 2	0.0023	0.0148	0.0548
Schistosoma mansoni	vesicular amine transporter	0.0039	0.0411	0.1032
Loa Loa (eye worm)	adenylyl cyclase 3	0.0094	0.131	0.131
Echinococcus multilocularis	neuroglian	0.0049	0.0572	0.2119
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0039	0.0411	0.1032
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0023	0.0148	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0023	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0148	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0023	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0148	0.0148
Brugia malayi	cell division control protein 2 homolog	0.018	0.2698	0.2698
Echinococcus multilocularis	peroxidasin	0.0023	0.0148	0.0548
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0023	0.0148	0.0548
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0023	0.0148	0.0148
Trichomonas vaginalis	CMGC family protein kinase	0.018	0.2698	0.5
Echinococcus granulosus	peroxidasin	0.0023	0.0148	0.0548
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0023	0.0148	0.0548
Echinococcus multilocularis	cyclin dependent kinase 5	0.018	0.2698	1
Brugia malayi	Fibronectin type III domain containing protein	0.0039	0.0411	0.0411
Brugia malayi	Prion-like-	0.0023	0.0148	0.0148
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0024	0.0179	0.0179
Echinococcus granulosus	defective proboscis extension response	0.0039	0.0411	0.1524
Trypanosoma brucei	cdc2-related kinase 3	0.018	0.2698	0.5
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0023	0.0148	0.0148
Entamoeba histolytica	cell division protein kinase 2, putative	0.018	0.2698	0.5
Brugia malayi	Peroxidasin	0.0023	0.0148	0.0148
Trypanosoma cruzi	cdc2-related kinase 3	0.018	0.2698	0.5
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0777	0.0777
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0023	0.0148	0.0148
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.018	0.2698	0.5
Echinococcus granulosus	cyclin dependent kinase	0.018	0.2698	1
Echinococcus granulosus	lachesin	0.0023	0.0148	0.0548
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0148	0.0148
Trypanosoma brucei	cdc2-related kinase 1	0.018	0.2698	0.5
Entamoeba histolytica	cell division protein kinase 2, putative	0.018	0.2698	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0148	0.0148
Onchocerca volvulus	Adenylate cyclase type 3 homolog	0.0261	0.4015	0.4213
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0411	0.0411
Schistosoma mansoni	serine/threonine protein kinase	0.018	0.2698	1
Echinococcus granulosus	twitchin	0.0051	0.0603	0.2234
Onchocerca volvulus	Tyrosine kinase homolog	0.0588	0.9327	1
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0039	0.0411	0.1032
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0148	0.0148
Echinococcus multilocularis	cyclin dependent kinase 1	0.018	0.2698	1
Echinococcus multilocularis	roundabout 2	0.0023	0.0148	0.0548
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0411	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0411	0.0411
Schistosoma mansoni	tyrosine kinase	0.0026	0.0205	0.0224
Echinococcus multilocularis	adenylate cyclase 9	0.0094	0.131	0.4854
Echinococcus granulosus	hemicentin 1	0.0023	0.0148	0.0548
Onchocerca volvulus		0.0575	0.9109	0.9763
Trypanosoma cruzi	cdc2-related kinase 1	0.018	0.2698	0.5
Echinococcus multilocularis	cyclin dependent kinase	0.018	0.2698	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0023	0.0148	0.0548
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0023	0.0148	0.0548
Loa Loa (eye worm)	hypothetical protein	0.0257	0.395	0.395
Echinococcus multilocularis	hemicentin 1	0.0023	0.0148	0.0548
Echinococcus granulosus	adenylate cyclase 9	0.0094	0.131	0.4854
Plasmodium falciparum	protein kinase 5	0.018	0.2698	0.5
Echinococcus granulosus	tyrosine protein kinase otk	0.0023	0.0148	0.0548
Brugia malayi	Protein kinase domain containing protein	0.018	0.2698	0.2698
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0411	0.0411
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.018	0.2698	0.2698
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.018	0.2698	0.5
Echinococcus multilocularis	hemicentin 1	0.0023	0.0148	0.0548
Echinococcus granulosus	neuroglian	0.0023	0.0148	0.0548
Echinococcus granulosus	cyclin dependent kinase 1	0.018	0.2698	1
Echinococcus multilocularis	neuroglian	0.0023	0.0148	0.0548
Onchocerca volvulus	Adenylate cyclase type 2 homolog	0.0094	0.131	0.1266
Echinococcus granulosus	Immunoglobulin	0.0039	0.0411	0.1524
Echinococcus multilocularis	tyrosine protein kinase otk	0.0023	0.0148	0.0548
Schistosoma mansoni	serine/threonine protein kinase	0.018	0.2698	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0023	0.0148	0.0148
Echinococcus granulosus	roundabout 2	0.0061	0.0777	0.2878
Echinococcus granulosus	contactin	0.0023	0.0148	0.0548
Echinococcus multilocularis	cyclin dependent kinase 1	0.018	0.2698	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0023	0.0148	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0023	0.0148	0.0148
Brugia malayi	hypothetical protein	0.0039	0.0411	0.0411
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0051	0.0616	0.2283
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0777	0.0777
Trypanosoma cruzi	cdc2-related kinase 3	0.018	0.2698	0.5
Echinococcus granulosus	roundabout 2	0.0023	0.0148	0.0548
Trichomonas vaginalis	CMGC family protein kinase	0.018	0.2698	0.5
Giardia lamblia	Kinase, CMGC CDK	0.018	0.2698	0.5
Echinococcus multilocularis	roundabout 2	0.0061	0.0777	0.2878
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0023	0.0148	0.0148
Schistosoma mansoni	cell adhesion molecule	0.0051	0.0616	0.1836
Echinococcus multilocularis	lachesin	0.0023	0.0148	0.0548

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 130 nM	Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate	ChEMBL.	7636869
EC50 (binding)	= 130 nM	Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate	ChEMBL.	7636869
Intrinsic activity (functional)	= 104 %	Intrinsic activity of the compound measured as ability to stimulate dopamine sensitive Adenylate cyclase activity was measured in rat striatum.	ChEMBL.	7636869
Intrinsic activity (functional)	= 104 %	Intrinsic activity of the compound measured as ability to stimulate dopamine sensitive Adenylate cyclase activity was measured in rat striatum.	ChEMBL.	7636869
K0.5 (binding)	= 12.2 nM	Binding affinity for dopamine receptor D1 in rat striatal homogenate	ChEMBL.	7636869
K0.5 (binding)	= 12.2 nM	Binding affinity for dopamine receptor D1 in rat striatal homogenate	ChEMBL.	7636869
K0.5 (binding)	= 53.6 nM	Binding affinity for Dopamine receptor D2 of rat striatal homogenate	ChEMBL.	7636869
K0.5 (binding)	= 53.6 nM	Binding affinity for Dopamine receptor D2 of rat striatal homogenate	ChEMBL.	7636869
Selectivity (binding)	= 4.4	Relative binding affinity for dopaminne receptors D1 and D2 in rat striatal homogenates	ChEMBL.	7636869

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: CHEMBL106801
PubChem: 10334018

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 174629