Detailed information for compound 173665

Basic information

Technical information
  • TDR Targets ID: 173665
  • Name: (6aR,12bS)-2-ethyl-5,6,6a,7,8,12b-hexahydrobe nzo[a]phenanthridine-10,11-diol
  • MW: 295.376 | Formula: C19H21NO2
  • H donors: 3 H acceptors: 2 LogP: 3.32 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc2c(c1)[C@H]1[C@H](NC2)CCc2c1cc(O)c(c2)O
  • InChi: 1S/C19H21NO2/c1-2-11-3-4-13-10-20-16-6-5-12-8-17(21)18(22)9-15(12)19(16)14(13)7-11/h3-4,7-9,16,19-22H,2,5-6,10H2,1H3/t16-,19-/m1/s1
  • InChiKey: CMTLMUAHYIMWAR-VQIMIIECSA-N  

Network

Hover on a compound node to display the structore

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
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus 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
Loa Loa (eye worm) adenylyl cyclase 3 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
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
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
Onchocerca volvulus Adenylate cyclase type 3 homolog 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 Get druggable targets OG5_126919 All targets in OG5_126919
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Echinococcus multilocularis adenylate cyclase 9 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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Adenylyl cyclase protein 0.0094 0.0235 0.5
Onchocerca volvulus 0.0094 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.0257 0.9765 1
Echinococcus multilocularis adenylate cyclase 9 0.0094 0.0235 0.5
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0094 0.0235 0.0235
Echinococcus granulosus adenylate cyclase 9 0.0094 0.0235 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 610 nM Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate ChEMBL. 7636869
EC50 (binding) = 610 nM Effective concentration of the compound as Adenylate cyclase activity was measured in rat homogenate ChEMBL. 7636869
Intrinsic activity (functional) = 103 % 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) = 103 % 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) = 29.2 nM Binding affinity for dopamine receptor D1 in rat striatal homogenate ChEMBL. 7636869
K0.5 (binding) = 29.2 nM Binding affinity for dopamine receptor D1 in rat striatal homogenate ChEMBL. 7636869
K0.5 (binding) = 423 nM Binding affinity for Dopamine receptor D2 of rat striatal homogenate ChEMBL. 7636869
K0.5 (binding) = 423 nM Binding affinity for Dopamine receptor D2 of rat striatal homogenate ChEMBL. 7636869
Ki (binding) = 29 nM Binding affinity to dopamine D1 receptor ChEMBL. 22204903
Ki (binding) = 420 nM Binding affinity to dopamine D2 receptor ChEMBL. 22204903
Selectivity (binding) = 14.5 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

Bibliographic References

2 literature references were collected for this gene.

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