Detailed information for compound 954980

Basic information

Technical information
  • TDR Targets ID: 954980
  • Name: (3R,4aR,5R,8aR)-5-isothiocyanato-5,8a-dimethy l-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydro naphthalene
  • MW: 263.441 | Formula: C16H25NS
  • H donors: 0 H acceptors: 0 LogP: 6.5 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C=N[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C
  • InChi: 1S/C16H25NS/c1-12(2)13-6-9-15(3)7-5-8-16(4,17-11-18)14(15)10-13/h13-14H,1,5-10H2,2-4H3/t13-,14-,15-,16-/m1/s1
  • InChiKey: HTWIRGRTEPTBCC-KLHDSHLOSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (1R,4aR,7R,8aR)-7-isopropenyl-1-isothiocyanato-1,4a-dimethyl-decalin
  • (1R,4aR,7R,8aR)-7-isopropenyl-1-isothiocyanato-1,4a-dimethyldecalin

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
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.1561 0.3854
Echinococcus granulosus neuroligin 0.0024 0.0093 0.0176
Echinococcus multilocularis neuroligin 0.0024 0.0093 0.007
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.1029 0.252
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0189
Entamoeba histolytica hypothetical protein 0.0025 0.011 0.0862
Schistosoma mansoni hypothetical protein 0.0031 0.0187 0.0411
Brugia malayi Carboxylesterase family protein 0.0140657 0.5 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.9286
Loa Loa (eye worm) hypothetical protein 0.0024 0.0093 0.0203
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.011 0.2909
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0649 0.3996
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0187 0.0164
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.008 0.017
Echinococcus granulosus importin subunit beta 1 0.0031 0.0185 0.0405
Loa Loa (eye worm) hypothetical protein 0.0024 0.0093 0.0203
Onchocerca volvulus 0.0024 0.0093 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.9286
Echinococcus multilocularis snurportin 1 0.033 0.4013 0.3999
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.011 0.2909
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.1048 0.6537
Echinococcus granulosus acetylcholinesterase 0.0140657 0.5 0.5
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0321 0.0747
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0242 0.0549
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0088 0.064
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0140657 0.5 0.5
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0185 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.008 0.6581
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0187 0.0411
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.1048 0.6537
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0088 0.7428
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0187 0.1047
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0187 0.1047
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0088 0.9379
Brugia malayi Carboxylesterase family protein 0.0024 0.0093 0.0448
Mycobacterium ulcerans hypothetical protein 0.0023 0.0088 0.9286
Echinococcus multilocularis para nitrobenzyl esterase 0.0024 0.0093 0.007
Loa Loa (eye worm) carboxylesterase 0.0024 0.0093 0.0203
Onchocerca volvulus 0.0024 0.0093 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0365 0.2181
Brugia malayi CHE-14 protein 0.0042 0.0321 0.1901
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0023 0.0028
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.0857
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0187 0.0164
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0023 0.5
Echinococcus multilocularis acetylcholinesterase 0.0141 0.159 0.1571
Loa Loa (eye worm) carboxylesterase 0.0140657 0.5 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.1048 0.2588
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0093 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0088 0.9286
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.1029 0.1008
Onchocerca volvulus 0.0024 0.0093 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.1048 0.2588
Loa Loa (eye worm) hypothetical protein 0.0141 0.159 0.3945
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0698
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0365 0.0882
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0698
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0698
Loa Loa (eye worm) hypothetical protein 0.0051 0.0441 0.1071
Mycobacterium ulcerans carboxylesterase, LipT 0.0024 0.0093 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0093 0.0203
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.011 1
Brugia malayi hypothetical protein 0.0024 0.0093 0.0448
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0024 0.0093 0.007
Loa Loa (eye worm) hypothetical protein 0.0140657 0.5 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.1029 0.6417
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0189
Loa Loa (eye worm) carboxylesterase 0.0141 0.159 0.3945
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.008 0.0364
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0088 0.7428
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.008 0.6581
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0088 0.0411
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0185 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0187 0.0438
Echinococcus multilocularis p2X purinoceptor 4 0.0066 0.0632 0.061
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0365 0.0343
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.008 0.3531
Loa Loa (eye worm) hypothetical protein 0.0024 0.0093 0.0203
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.033 0.4013 1
Loa Loa (eye worm) carboxylesterase 0.0024 0.0093 0.0203
Leishmania major GTP-binding protein, putative 0.0023 0.008 0.6581
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0365 0.0857
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.008 0.3947
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0088 0.9286
Loa Loa (eye worm) hypothetical protein 0.0140657 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0140657 0.5 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0093 1
Echinococcus multilocularis acetylcholinesterase 0.0140657 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0141 0.159 0.1571
Loa Loa (eye worm) hypothetical protein 0.0024 0.0093 0.0203
Schistosoma mansoni importin beta-1 0.0031 0.0185 0.0405
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0321 0.0747
Schistosoma mansoni ran 0.0023 0.008 0.0143
Entamoeba histolytica Ran family GTPase 0.0023 0.008 0.0567
Loa Loa (eye worm) acetylcholinesterase 1 0.0141 0.159 0.3945
Schistosoma mansoni gliotactin 0.0024 0.0093 0.0176
Echinococcus granulosus p2X purinoceptor 4 0.0066 0.0632 0.1525
Schistosoma mansoni P2X receptor subunit 0.0066 0.0632 0.1525
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0088 0.9286
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0321 0.0299
Brugia malayi hypothetical protein 0.0035 0.0242 0.1397
Echinococcus granulosus acetylcholinesterase 0.0141 0.159 0.3928
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0189
Echinococcus granulosus para nitrobenzyl esterase 0.0024 0.0093 0.0176
Echinococcus granulosus GPCR family 2 0.0031 0.0187 0.0411
Brugia malayi Importin beta-1 subunit 0.0031 0.0185 0.103
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0187 0.0438
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0088 0.0411
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.008 1
Brugia malayi Carboxylesterase family protein 0.0024 0.0093 0.0448
Trichomonas vaginalis spcc417.12 protein, putative 0.0024 0.0093 0.2356
Trichomonas vaginalis ran, putative 0.0023 0.008 0.1915
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.1561 0.1541
Plasmodium falciparum importin beta, putative 0.0031 0.0185 1
Onchocerca volvulus 0.0024 0.0093 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0088 0.7428
Echinococcus multilocularis protein patched 0.0042 0.0321 0.0299
Schistosoma mansoni hypothetical protein 0.0031 0.0187 0.0411
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0024 0.0093 0.0176
Loa Loa (eye worm) hypothetical protein 0.0024 0.0093 0.0203
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0185 0.0162
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0088 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0242 0.2177
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0088 0.9379
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.0857
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0321 0.0772
Mycobacterium tuberculosis Carboxylesterase LipT 0.0024 0.0093 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0093 0.0176
Loa Loa (eye worm) hypothetical protein 0.0097 0.1029 0.2541
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.1048 0.2569
Loa Loa (eye worm) hypothetical protein 0.0031 0.0185 0.0431
Schistosoma mansoni hypothetical protein 0.0031 0.0187 0.0411
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0242 0.0219
Schistosoma mansoni BC026374 protein (S09 family) 0.0024 0.0093 0.0176
Echinococcus multilocularis p2X purinoceptor 4 0.0066 0.0632 0.061
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.008 0.0057
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.9286
Schistosoma mansoni P2X receptor subunit 0.0066 0.0632 0.1525
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0365 0.0343
Echinococcus multilocularis expressed conserved protein 0.0091 0.0954 0.0933
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0185 1
Entamoeba histolytica hypothetical protein 0.0035 0.0242 0.2177
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0321 1
Echinococcus granulosus expressed conserved protein 0.0091 0.0954 0.2332
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0365 0.0857
Echinococcus multilocularis GPCR, family 2 0.0031 0.0187 0.0164
Entamoeba histolytica hypothetical protein 0.0035 0.0242 0.2177
Brugia malayi Carboxylesterase family protein 0.0141 0.159 1
Echinococcus granulosus snurportin 1 0.033 0.4013 1
Brugia malayi RNA, U transporter 1 0.0088 0.0914 0.5686
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0093 0.0176
Brugia malayi Carboxylesterase family protein 0.0024 0.0093 0.0448
Onchocerca volvulus 0.0024 0.0093 1
Brugia malayi Carboxylesterase family protein 0.0140657 0.5 0.5
Plasmodium vivax importin-beta 2, putative 0.0031 0.0185 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0141 0.159 0.3928
Echinococcus granulosus p2X purinoceptor 4 0.0066 0.0632 0.1525
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0023 0.0643
Schistosoma mansoni ran 0.0023 0.008 0.0143
Brugia malayi Carboxylesterase family protein 0.0024 0.0093 0.0448
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0088 0.064
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0088 0.0411
Echinococcus granulosus carboxylesterase 5A 0.0140657 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0140657 0.5 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0024 0.0093 0.2356
Schistosoma mansoni P2X receptor subunit 0.0066 0.0632 0.1525
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0023 0.1366
Loa Loa (eye worm) hypothetical protein 0.0067 0.0649 0.1593
Trichomonas vaginalis importin beta-1, putative 0.0025 0.011 0.2909
Schistosoma mansoni hypothetical protein 0.0031 0.0187 0.0411
Loa Loa (eye worm) acetylcholinesterase 1 0.0140657 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0242 0.0549
Leishmania major importin beta-1 subunit, putative 0.0025 0.011 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0024 0.0093 0.0176
Echinococcus granulosus carboxylesterase 5A 0.0141 0.159 0.3928
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0088 0.9286
Echinococcus multilocularis BC026374 protein (S09 family) 0.0024 0.0093 0.007
Loa Loa (eye worm) hypothetical protein 0.0042 0.0321 0.0772
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0012 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.1029 1
Echinococcus multilocularis protein dispatched 1 0.0047 0.0396 0.0374
Schistosoma mansoni patched 1 0.0042 0.0321 0.0747
Echinococcus multilocularis carboxylesterase 5A 0.0141 0.159 0.1571
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.008 0.0143
Echinococcus granulosus p2X purinoceptor 4 0.0066 0.0632 0.1525
Echinococcus multilocularis carboxylesterase 5A 0.0140657 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0141 0.159 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0023 0.5
Schistosoma mansoni hypothetical protein 0.033 0.4013 1
Echinococcus multilocularis p2X purinoceptor 4 0.0066 0.0632 0.061
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.008 0.3531
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0023 0.2491
Schistosoma mansoni P2X receptor subunit 0.0066 0.0632 0.1525
Entamoeba histolytica hypothetical protein 0.0035 0.0242 0.2177
Schistosoma mansoni acetylcholinesterase 0.0024 0.0093 0.0176
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0088 0.064
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0023 0.0643
Echinococcus granulosus BC026374 protein S09 family 0.0024 0.0093 0.0176
Schistosoma mansoni hypothetical protein 0.0067 0.0649 0.1569
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0093 0.0176
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.0857
Loa Loa (eye worm) hypothetical protein 0.0024 0.0093 0.0203
Loa Loa (eye worm) hypothetical protein 0.0141 0.159 0.3945
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.008 0.3947
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0187 0.0411
Echinococcus granulosus acetylcholinesterase 0.0141 0.159 0.3928
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0012 0.1304
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0088 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0302 0.0698
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0242 0.0549

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10000 ng/ml Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 ChEMBL. 1294700
IC50 (functional) > 10000 ng/ml Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ChEMBL. 1294700
IC50 (ADMET) > 20000 ng/ml Cytotoxicity against human KB cells ChEMBL. 1294700

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 1294700

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.

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