Detailed information for compound 2186982

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.165 | Formula: C20H26O2S
  • H donors: 0 H acceptors: 2 LogP: 2.7 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 0
  • SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)[C@H]1SC1
  • InChi: InChI=1S/C20H26O2S/c1-19-8-7-16-14(15(19)4-5-17(19)22)3-2-12-10-13(21)6-9-20(12,16)18-11-23-18/h10,14-16,18H,2-9,11H2,1H3/t14-,15-,16-,18-,19-,20+/m0/s1
  • InChiKey: ZSIYAFPOXRGFRA-WKSOIMLMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 1 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
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) carboxylesterase 0.0336 0.0859 0.1598
Brugia malayi hypothetical protein 0.0147 0.0342 0.0614
Echinococcus multilocularis protoporphyrinogen oxidase 0.0259 0.0649 0.1199
Schistosoma mansoni acetylcholinesterase 0.0336 0.0859 0.1598
Mycobacterium tuberculosis Conserved hypothetical protein 0.0259 0.0649 0.0582
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0259 0.0649 0.1199
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0259 0.0649 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0259 0.0649 1
Brugia malayi hypothetical protein 0.0336 0.0859 0.1579
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0147 0.0342 0.0635
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0147 0.0342 0.0635
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0147 0.0342 0.0635
Schistosoma mansoni sodium/chloride dependent transporter 0.0147 0.0342 0.0635
Echinococcus multilocularis serotonin transporter 0.0147 0.0342 0.0626
Loa Loa (eye worm) serotonin transporter b 0.0147 0.0342 0.0635
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0969 0.2588 0.4814
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0147 0.0342 0.0626
Loa Loa (eye worm) hypothetical protein 0.0147 0.0342 0.0635
Echinococcus multilocularis neuroligin 0.0336 0.0859 0.1589
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0336 0.0859 0.1598
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0115 0.0204
Echinococcus multilocularis sodium and chloride dependent glycine 0.0147 0.0342 0.0626
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0969 0.2588 0.4809
Onchocerca volvulus 0.0336 0.0859 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.3684 1 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0147 0.0342 0.0626
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0147 0.0342 0.0614
Loa Loa (eye worm) hypothetical protein 0.0147 0.0342 0.0635
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0147 0.0342 0.0626
Loa Loa (eye worm) hypothetical protein 0.0336 0.0859 0.1598
Loa Loa (eye worm) hypothetical protein 0.0157 0.037 0.0688
Echinococcus multilocularis sodium and chloride dependent glycine 0.0147 0.0342 0.0626
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0147 0.0342 0.0635
Toxoplasma gondii hypothetical protein 0.0147 0.0342 0.4239
Toxoplasma gondii histone lysine-specific demethylase 0.0259 0.0649 1
Loa Loa (eye worm) hypothetical protein 0.199 0.5375 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0259 0.0649 1
Brugia malayi Carboxylesterase family protein 0.0336 0.0859 0.1579
Loa Loa (eye worm) hypothetical protein 0.0336 0.0859 0.1598
Loa Loa (eye worm) norepinephrine transporter 0.0147 0.0342 0.0635
Echinococcus multilocularis acetylcholinesterase 0.199 0.5375 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.0649 0.1208
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0115 0.0204
Echinococcus granulosus muscleblind protein 0.0157 0.037 0.0679
Loa Loa (eye worm) hypothetical protein 0.199 0.5375 1
Echinococcus granulosus BC026374 protein S09 family 0.0336 0.0859 0.1589
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0336 0.0859 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0115 0.0214
Onchocerca volvulus 0.0336 0.0859 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0336 0.0859 0.1589
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.0112 0.0199
Loa Loa (eye worm) hypothetical protein 0.0147 0.0342 0.0635
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0044 0.0072
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0147 0.0342 0.0614
Onchocerca volvulus 0.0259 0.0649 0.5945
Trypanosoma cruzi UDP-galactopyranose mutase 0.0259 0.0649 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0336 0.0859 0.1598
Schistosoma mansoni sodium-dependent amino acid transporter 0.0147 0.0342 0.0635
Schistosoma mansoni sodium/chloride dependent transporter 0.0147 0.0342 0.0635
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0147 0.0342 0.4239
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0147 0.0342 0.0626
Schistosoma mansoni neuroligin 3 (S09 family) 0.0336 0.0859 0.1598
Echinococcus granulosus sodium and chloride dependent glycine 0.0147 0.0342 0.0626
Brugia malayi hypothetical protein 0.0259 0.0649 0.1187
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0336 0.0859 0.0811
Loa Loa (eye worm) hypothetical protein 0.0259 0.0649 0.1208
Mycobacterium ulcerans dehydrogenase 0.0259 0.0649 0.054
Echinococcus multilocularis acetylcholinesterase 0.199 0.5375 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0147 0.0342 0.0635
Mycobacterium tuberculosis Carboxylesterase LipT 0.0336 0.0859 0.0811
Trichomonas vaginalis spcc417.12 protein, putative 0.0336 0.0859 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0115 0.0214
Onchocerca volvulus 0.0336 0.0859 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0969 0.2588 0.4809
Brugia malayi Carboxylesterase family protein 0.199 0.5375 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0147 0.0342 0.4239
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0005 0.001
Schistosoma mansoni bromodomain containing protein 0.0067 0.0123 0.0228
Echinococcus granulosus lysine specific histone demethylase 1A 0.0259 0.0649 0.1199
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.199 0.5375 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0147 0.0342 0.0626
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0259 0.0649 1
Brugia malayi Carboxylesterase family protein 0.0336 0.0859 0.1579
Echinococcus multilocularis muscleblind protein 1 0.0157 0.037 0.0679
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0259 0.0649 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0058 0.0107
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0044 0.0072
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0969 0.2588 0.4814
Echinococcus multilocularis BC026374 protein (S09 family) 0.0336 0.0859 0.1589
Echinococcus granulosus acetylcholinesterase 0.199 0.5375 1
Loa Loa (eye worm) hypothetical protein 0.0336 0.0859 0.1598
Loa Loa (eye worm) acetylcholinesterase 1 0.199 0.5375 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0259 0.0649 0.0582
Plasmodium falciparum protoporphyrinogen oxidase 0.0259 0.0649 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0259 0.0649 0.1187
Echinococcus multilocularis para nitrobenzyl esterase 0.0336 0.0859 0.1589
Loa Loa (eye worm) hypothetical protein 0.0259 0.0649 0.1208
Loa Loa (eye worm) hypothetical protein 0.0259 0.0649 0.1208
Brugia malayi SWIRM domain containing protein 0.0259 0.0649 0.1187
Echinococcus multilocularis 0.0259 0.0649 0.1199
Mycobacterium ulcerans carboxylesterase, LipT 0.0336 0.0859 0.0752
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0147 0.0342 0.0614
Loa Loa (eye worm) hypothetical protein 0.0336 0.0859 0.1598
Brugia malayi Carboxylesterase family protein 0.199 0.5375 1
Schistosoma mansoni amine oxidase 0.0259 0.0649 0.1208
Echinococcus granulosus neuroligin 0.0336 0.0859 0.1589
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0147 0.0342 0.0614
Echinococcus granulosus serotonin transporter 0.0147 0.0342 0.0626
Brugia malayi Bromodomain containing protein 0.0079 0.0156 0.0268
Loa Loa (eye worm) hypothetical protein 0.0259 0.0649 0.1208
Leishmania major UDP-galactopyranose mutase 0.0259 0.0649 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0147 0.0342 0.0635
Loa Loa (eye worm) hypothetical protein 0.0045 0.0063 0.0118
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0147 0.0342 0.4239
Loa Loa (eye worm) hypothetical protein 0.0147 0.0342 0.0635
Echinococcus granulosus lysine specific histone demethylase 1A 0.0259 0.0649 0.1199
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0259 0.0649 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0147 0.0342 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.037 0.0688
Schistosoma mansoni gliotactin 0.0336 0.0859 0.1598
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0336 0.0859 0.1598
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0147 0.0342 0.0635
Trypanosoma cruzi UDP-galactopyranose mutase 0.0259 0.0649 0.5
Brugia malayi Muscleblind-like protein 0.0157 0.037 0.0667
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0259 0.0649 0.1208
Loa Loa (eye worm) hypothetical protein 0.0336 0.0859 0.1598
Loa Loa (eye worm) hypothetical protein 0.0147 0.0342 0.0635
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0336 0.0859 0.1589
Echinococcus granulosus sodium and chloride dependent glycine 0.0147 0.0342 0.0626
Mycobacterium ulcerans oxidoreductase 0.0259 0.0649 0.054
Loa Loa (eye worm) hypothetical protein 0.0147 0.0342 0.0635
Loa Loa (eye worm) hypothetical protein 0.0336 0.0859 0.1598
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0259 0.0649 0.1208
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.0112 0.0199
Brugia malayi Carboxylesterase family protein 0.0336 0.0859 0.1579
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.3425 0.9292 1
Loa Loa (eye worm) carboxylesterase 0.199 0.5375 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0969 0.2588 0.4814
Brugia malayi Carboxylesterase family protein 0.0336 0.0859 0.1579
Schistosoma mansoni amine oxidase 0.0259 0.0649 0.1208
Loa Loa (eye worm) hypothetical protein 0.0259 0.0649 0.1208
Loa Loa (eye worm) hypothetical protein 0.0969 0.2588 0.4814
Loa Loa (eye worm) hypothetical protein 0.004 0.0051 0.0095
Echinococcus multilocularis carboxylesterase 5A 0.199 0.5375 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0259 0.0649 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0147 0.0342 0.0635
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0147 0.0342 0.0635
Plasmodium vivax hypothetical protein, conserved 0.0259 0.0649 1
Loa Loa (eye worm) carboxylesterase 0.0336 0.0859 0.1598
Loa Loa (eye worm) hypothetical protein 0.0147 0.0342 0.0635
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0147 0.0342 0.0614
Loa Loa (eye worm) hypothetical protein 0.0336 0.0859 0.1598
Onchocerca volvulus 0.0336 0.0859 1
Toxoplasma gondii hypothetical protein 0.0147 0.0342 0.4239
Echinococcus granulosus para nitrobenzyl esterase 0.0336 0.0859 0.1589
Schistosoma mansoni BC026374 protein (S09 family) 0.0336 0.0859 0.1598
Brugia malayi Bromodomain containing protein 0.004 0.0051 0.0072
Echinococcus granulosus carboxylesterase 5A 0.199 0.5375 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0259 0.0649 0.054
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0336 0.0859 0.0811
Onchocerca volvulus 0.0336 0.0859 1
Plasmodium vivax hypothetical protein, conserved 0.0259 0.0649 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0147 0.0342 0.0635
Echinococcus granulosus acetylcholinesterase 0.199 0.5375 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0144 0.0268
Mycobacterium ulcerans monoamine oxidase 0.0259 0.0649 0.054
Loa Loa (eye worm) hypothetical protein 0.0147 0.0342 0.0635
Loa Loa (eye worm) hypothetical protein 0.0969 0.2588 0.4814
Echinococcus multilocularis muscleblind protein 0.0157 0.037 0.0679

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2 nM Competitive inhibition of human aromatase extracted from placental microsomes in presence of androstenedione ChEMBL. 26469743

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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