Detailed information for compound 34897

Basic information

Technical information
  • TDR Targets ID: 34897
  • Name: (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6, 8,12b-octahydro-1H-pyrido[3,2-b]phenanthridin -9-one
  • MW: 322.325 | Formula: C17H17F3N2O
  • H donors: 2 H acceptors: 2 LogP: 4.88 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2cc3NC[C@H]4[C@@H](c3cc2c(c1)C(F)(F)F)CCCC4
  • InChi: 1S/C17H17F3N2O/c18-17(19,20)13-6-16(23)22-15-7-14-11(5-12(13)15)10-4-2-1-3-9(10)8-21-14/h5-7,9-10,21H,1-4,8H2,(H,22,23)/t9-,10-/m0/s1
  • InChiKey: HMVSJZUUGDCVTI-UWVGGRQHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4aR,12bS)-11-(trifluoromethyl)-2,3,4,4a,5,6,8,12b-octahydro-1H-pyrido[5,6-b]phenanthridin-9-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii thioredoxin reductase 0.0051 0.2169 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.5916 0.5916
Trypanosoma brucei trypanothione reductase 0.0051 0.2169 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.2169 1
Schistosoma mansoni hypothetical protein 0.0034 0.1001 0.1031
Mycobacterium tuberculosis Probable dehydrogenase 0.0117 0.658 0.8342
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.1001 0.4613
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.2169 0.2169
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.2169 1
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.2169 1
Onchocerca volvulus Bile acid receptor homolog 0.0168 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.5916 0.5916
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.1001 0.1001
Brugia malayi Thioredoxin reductase 0.0051 0.2169 0.2169
Leishmania major trypanothione reductase 0.0051 0.2169 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.1001 0.4613
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0117 0.658 0.8342
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.5916 0.5916
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.1001 0.4613
Plasmodium falciparum thioredoxin reductase 0.0051 0.2169 1
Plasmodium vivax glutathione reductase, putative 0.0051 0.2169 1
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.3641 0.3641
Schistosoma mansoni hypothetical protein 0.0034 0.1001 0.1031
Brugia malayi hypothetical protein 0.0027 0.0561 0.0561
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.013 0.7457 1
Loa Loa (eye worm) glutathione reductase 0.0051 0.2169 0.2169
Schistosoma mansoni hypothetical protein 0.0073 0.3641 0.3751
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.1001 0.1001
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0117 0.658 0.8342
Echinococcus granulosus GPCR family 2 0.0034 0.1001 0.4613
Loa Loa (eye worm) hypothetical protein 0.0027 0.0561 0.0561
Schistosoma mansoni hypothetical protein 0.0034 0.1001 0.1031
Brugia malayi Latrophilin receptor protein 2 0.0034 0.1001 0.1001
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.5916 0.5916
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0117 0.658 0.8342
Brugia malayi glutathione reductase 0.0051 0.2169 0.2169
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0117 0.658 0.8342
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.1001 0.4613
Loa Loa (eye worm) hypothetical protein 0.0034 0.1001 0.1001
Schistosoma mansoni hypothetical protein 0.0034 0.1001 0.1031
Plasmodium falciparum glutathione reductase 0.0051 0.2169 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.2169 1
Mycobacterium tuberculosis Probable oxidoreductase 0.013 0.7457 1
Echinococcus multilocularis GPCR, family 2 0.0034 0.1001 0.4613
Mycobacterium tuberculosis Probable reductase 0.0117 0.658 0.8342
Loa Loa (eye worm) hypothetical protein 0.0168 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.3641 0.3641
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.013 0.7457 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.013 0.7457 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3 nM Agonist activity to the human androgen receptor (hAR) in CV-1 cells ChEMBL. 10340624
EC50 (functional) = 3 nM Agonist activity to the human androgen receptor (hAR) in CV-1 cells ChEMBL. 10340624
Efficacy (functional) < 10 % Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay ChEMBL. 10340624
Efficacy (functional) < 10 % Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay ChEMBL. 10340624
Efficacy (functional) = 107 % Agonism of human androgen receptor (hAR) in CV-1 cells compared to that of dihydrotestosterone (100%) ChEMBL. 10340624
Efficacy (functional) = 107 % Agonism of human androgen receptor (hAR) in CV-1 cells compared to that of dihydrotestosterone (100%) ChEMBL. 10340624
IC50 (functional) > 10000 nM Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay ChEMBL. 10340624
IC50 (functional) > 10000 nM Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay ChEMBL. 10340624
Ki (binding) = 2 nM Binding affinity to the human androgen receptor (hAR), using [3H]-DHT as radioligand in a competitive binding assay ChEMBL. 10340624
Ki (binding) = 2 nM Binding affinity to the human androgen receptor (hAR), using [3H]-DHT as radioligand in a competitive binding assay ChEMBL. 10340624

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

1 literature reference was collected for this gene.

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