Detailed information for compound 951340

Basic information

Technical information
  • TDR Targets ID: 951340
  • Name: methyl (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-pr opan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthre ne-1-carboxylate
  • MW: 328.445 | Formula: C21H28O3
  • H donors: 0 H acceptors: 2 LogP: 4.82 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(C)C)C
  • InChi: 1S/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20-,21-/m1/s1
  • InChiKey: URPBIQPJABGDJD-HMXCVIKNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
  • (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid methyl ester
  • (1R,4aS,10aR)-7-isopropyl-9-keto-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid methyl ester
  • 17751-36-9
  • (1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-9-oxo-1,2,3,4,4a,9,10,10a-octahydro-phenanthrene-1-carboxylic acid methyl ester
  • AIDS-030491
  • NSC 2966
  • 1,2,3,4,4A,9,10,10A-OCTAHYDRO-7-ISOPROPYL-1.BETA.,4A.BETA.-DIMETHYL-9-OXOPHENANTHRENE-1-CARBOXYLIC ACID, METHYL ESTER
  • NSC2966
  • AIDS030491

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Onchocerca volvulus 0.0358 0.4133 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0037 0.0164 0.0164
Schistosoma mansoni jumonji domain containing protein 0.0078 0.0664 0.0664
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0074 0.0202
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.0529 0.0529
Loa Loa (eye worm) hypothetical protein 0.0037 0.0164 0.0446
Loa Loa (eye worm) hypothetical protein 0.0051 0.0337 0.0917
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0106 0.1009 0.1009
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0037 0.0164 0.0164
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0106 0.1009 0.1009
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0612 0.5
Schistosoma mansoni hypothetical protein 0.003 0.0074 0.0074
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0106 0.1009 0.1009
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0106 0.1009 0.1009
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0037 0.0164 0.0446
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0612 0.0612
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0037 0.0164 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0106 0.1009 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0106 0.1009 1
Brugia malayi hypothetical protein 0.0037 0.0164 0.0397
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0106 0.1009 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0612 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0551 0.1499
Echinococcus granulosus leukotriene A 4 hydrolase 0.0037 0.0164 0.0164
Loa Loa (eye worm) hypothetical protein 0.0037 0.0164 0.0446
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0098 0.0912 0.0912
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0098 0.0912 0.0912
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Schistosoma mansoni lipoxygenase 0.0067 0.0529 0.0529
Loa Loa (eye worm) TATA binding protein associated factor 0.0037 0.0164 0.0446
Trypanosoma cruzi Aminopeptidase M1, putative 0.0106 0.1009 1
Toxoplasma gondii aminopeptidase n, putative 0.0037 0.0164 0.1674
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0068 0.0551 0.4578
Loa Loa (eye worm) hypothetical protein 0.003 0.0074 0.0202
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0612 0.0612
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0037 0.0164 1
Brugia malayi PHD-finger family protein 0.003 0.0074 0.0179
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0106 0.1009 1
Plasmodium falciparum phd finger protein, putative 0.003 0.0074 0.4515
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0106 0.1009 0.1009
Toxoplasma gondii aminopeptidase N protein 0.0037 0.0164 0.1674
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0106 0.1009 0.1009
Onchocerca volvulus 0.0037 0.0164 0.0397
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.0466 0.1268
Trypanosoma brucei Aminopeptidase M1, putative 0.0106 0.1009 1
Brugia malayi Bromodomain containing protein 0.003 0.0074 0.0179
Loa Loa (eye worm) aminopeptidase N 0.0106 0.1009 0.2746
Brugia malayi jmjC domain containing protein 0.0036 0.0152 0.0367
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0037 0.0164 0.0164
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0074 0.0074
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0037 0.0164 0.0164
Echinococcus granulosus aminopeptidase N 0.0358 0.4133 0.4133
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0218 0.0218
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0551 0.0551
Loa Loa (eye worm) peptidase family M1 containing protein 0.029 0.3288 0.8947
Trypanosoma cruzi aminopeptidase, putative 0.0106 0.1009 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0106 0.1009 0.1009
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0106 0.1009 0.1009
Loa Loa (eye worm) hypothetical protein 0.0253 0.283 0.7701
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0074 0.0074
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0612 0.5296
Brugia malayi Peptidase family M1 containing protein 0.0106 0.1009 0.2442
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0218 0.0218
Plasmodium vivax hypothetical protein, conserved 0.003 0.0074 0.4515
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0152 0.0412
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0106 0.1009 0.1009
Echinococcus multilocularis aminopeptidase N 0.0358 0.4133 0.4133
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0612 0.0612
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0152 0.0152
Echinococcus granulosus peregrin 0.003 0.0074 0.0074
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0612 0.0612
Toxoplasma gondii aminopeptidase N, putative 0.0037 0.0164 0.1674
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0106 0.1009 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0152 0.0152
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0106 0.1009 0.1009
Brugia malayi Peptidase family M1 containing protein 0.0358 0.4133 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0164 0.0446
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0106 0.1009 0.1009
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0037 0.0164 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.0529 0.0529
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0612 0.5296
Brugia malayi TATA binding protein associated factor 0.0037 0.0164 0.0397
Brugia malayi jmjC domain containing protein 0.0098 0.0912 0.2206
Entamoeba histolytica aminopeptidase, putative 0.0106 0.1009 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0037 0.0164 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0152 0.0152
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0152 0.0152
Echinococcus multilocularis peregrin 0.003 0.0074 0.0074
Onchocerca volvulus 0.0106 0.1009 0.2442
Brugia malayi Peptidase family M1 containing protein 0.0037 0.0164 0.0397
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0106 0.1009 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0106 0.1009 0.1009
Loa Loa (eye worm) hypothetical protein 0.0068 0.0551 0.1499
Onchocerca volvulus Alhambra homolog 0.003 0.0074 0.0179
Loa Loa (eye worm) hypothetical protein 0.0321 0.3675 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0106 0.1009 1
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0074 0.0074
Giardia lamblia PHD finger protein 15 0.003 0.0074 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0612 0.5296
Mycobacterium ulcerans aminopeptidase N PepN 0.0106 0.1009 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0612 0.5296
Schistosoma mansoni aminopeptidase A (M01 family) 0.0037 0.0164 0.0164
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0068 0.0551 0.0551
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0037 0.0164 0.0164
Brugia malayi hypothetical protein 0.0106 0.1009 0.2442

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.5 ug ml-1 Cytotoxicity against human KB cells ChEMBL. 12444672
MIC (functional) > 100 ug ml-1 Antimicrobial activity against Escherichia coli CGMCC 1.1571 after 24 hrs by modified microdilution method ChEMBL. 20702006
MIC (functional) > 100 ug ml-1 Antimicrobial activity against Candida albicans CGMCC 2.2086 after 48 hrs by modified microdilution method ChEMBL. 20702006
MIC (functional) > 100 ug ml-1 Antimicrobial activity against Candida albicans CGMCC2.2086 after 48 hrs by twofold serial microdilution method ChEMBL. 24300736
MIC (functional) > 100 ug ml-1 Antimicrobial activity against Escherichia coli CGMCC1.1571 after 24 hrs by twofold serial microdilution method ChEMBL. 24300736

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12444672

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

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.