Detailed information for compound 1894336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.57 | Formula: C25H30O2S
  • H donors: 0 H acceptors: 2 LogP: 4.74 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)Sc1ccccc1)C
  • InChi: 1S/C25H30O2S/c1-24-12-10-17(26)14-16(24)15-21(28-18-6-4-3-5-7-18)23-19-8-9-22(27)25(19,2)13-11-20(23)24/h3-7,14,19-21,23H,8-13,15H2,1-2H3/t19-,20-,21+,23-,24-,25-/m0/s1
  • InChiKey: ZSWNULGLLRDKKW-RGJWXQDMSA-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 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
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
Leishmania major ATP-dependent phosphofructokinase 0.0106 0.315 1
Echinococcus granulosus lamin 0.0026 0.0204 0.0212
Brugia malayi 6-phosphofructokinase 0.0106 0.315 0.3284
Echinococcus granulosus poly (ADP ribose) polymerase 0.0087 0.245 0.2554
Loa Loa (eye worm) 6-phosphofructokinase 0.0106 0.315 0.4425
Brugia malayi Cytochrome P450 family protein 0.003 0.0332 0.0346
Brugia malayi WGR domain containing protein 0.0155 0.4925 0.5133
Echinococcus granulosus poly (ADP ribose) polymerase 0.0044 0.0841 0.0877
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0281 0.9594 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0186 0.0261
Trypanosoma brucei poly(adp-ribose) polymerase 0.0155 0.4925 1
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.315 0.5381
Schistosoma mansoni 6-phosphofructokinase 0.0106 0.315 0.3284
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.029 0.0496
Echinococcus granulosus poly (ADP ribose) polymerase 0.0044 0.0841 0.0877
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0106 0.315 0.5912
Plasmodium vivax enoyl-acyl carrier protein reductase 0.018 0.5854 1
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.029 0.0496
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0204 0.0212
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.029 0.0496
Loa Loa (eye worm) phosphofructokinase 0.0106 0.315 0.4425
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0029 0.029 0.0303
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.315 0.5381
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.315 0.5381
Onchocerca volvulus 0.0026 0.0204 0.3486
Echinococcus multilocularis lamin dm0 0.0026 0.0204 0.0212
Echinococcus granulosus lamin dm0 0.0026 0.0204 0.0212
Brugia malayi 6-phosphofructokinase 0.0106 0.315 0.3284
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.018 0.5854 0.5
Echinococcus granulosus poly ADP ribose polymerase 1 0.0281 0.9594 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0106 0.315 0.4425
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0155 0.4925 0.5133
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.018 0.5854 1
Brugia malayi phosphofructokinase 0.0106 0.315 0.3284
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0155 0.4925 1
Onchocerca volvulus 0.0026 0.0204 0.3486
Echinococcus multilocularis lamin 0.0026 0.0204 0.0212
Loa Loa (eye worm) hypothetical protein 0.0026 0.0204 0.0286
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0281 0.9594 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.018 0.5854 1
Brugia malayi intermediate filament protein 0.0026 0.0204 0.0212
Echinococcus multilocularis musashi 0.0026 0.0204 0.0212
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0332 0.0466
Schistosoma mansoni 6-phosphofructokinase 0.0106 0.315 0.3284
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0029 0.029 0.0496
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0134 0.4156 0.4332
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0106 0.315 0.5912
Schistosoma mansoni lamin 0.0026 0.0204 0.0212
Echinococcus multilocularis 6 phosphofructokinase 0.0106 0.315 0.3284
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0281 0.9594 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.4925 0.6917
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.018 0.5854 0.573
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.315 0.3284
Echinococcus granulosus 6 phosphofructokinase 0.0106 0.315 0.3284
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0106 0.315 1
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.315 0.3284
Schistosoma mansoni intermediate filament proteins 0.0026 0.0204 0.0212
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.029 0.0496
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0204 0.0286
Entamoeba histolytica hypothetical protein 0.0044 0.0841 0.0877
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.029 0.0496
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.018 0.5854 1
Echinococcus granulosus WGR domain containing protein 0.0087 0.245 0.2554
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.029 0.0496
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.315 0.3284
Schistosoma mansoni lamin 0.0026 0.0204 0.0212
Echinococcus granulosus poly adp ribose polymerase 2 0.0155 0.4925 0.5133
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.315 0.5381
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.018 0.5854 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0155 0.4925 1
Echinococcus granulosus intermediate filament protein 0.0026 0.0204 0.0212
Plasmodium falciparum enoyl-acyl carrier reductase 0.018 0.5854 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0585 0.0821
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0111 0.3315 0.4657
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0155 0.4925 0.5133
Echinococcus granulosus poly (ADP ribose) polymerase 0.0044 0.0841 0.0877
Onchocerca volvulus DNA ligase 3 homolog 0.0037 0.0585 1
Loa Loa (eye worm) hypothetical protein 0.0214 0.712 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0204 0.0286
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0065 0.1609 0.1677
Trichomonas vaginalis hypothetical protein 0.018 0.5854 1
Brugia malayi WGR domain containing protein 0.0281 0.9594 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0029 0.029 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.65 uM Inhibition of Cytochrome P450 19A1 ChEMBL. 7562951
Inhibition (binding) = 45.3 % Inhibition of human placental microsomal aromatase assessed as inhibition of [C14]estrone/[C14]estradiol formation using 1.25 uM [C14]androstenedione substrate at 6.25 uM by liquid scintillation counting ChEMBL. 722711
Inhibition (binding) = 46.7 % Inhibition of human placental microsomal aromatase assessed as inhibition of [C14]estrone/[C14]estradiol formation using 1.25 uM [C14]androstenedione substrate at 12.5 uM by liquid scintillation counting ChEMBL. 722711
Inhibition (binding) = 62.73 % Inhibition of Cytochrome P450 19A1 at 0.25 uM ChEMBL. 4009603
Inhibition (binding) = 66.82 % Inhibition of Cytochrome P450 19A1 at 1.25 uM ChEMBL. 4009603
Ki app (binding) = 212 Apparent Ki for Cytochrome P450 19A1 ChEMBL. 7562951

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

3 literature references were collected for this gene.

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