Detailed information for compound 515607

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.47 | Formula: C25H24N2O3
  • H donors: 2 H acceptors: 4 LogP: 3.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(ccc1O)c1ccc2c(c1)CC(C2=O)CC(=O)NCc1ccccn1
  • InChi: 1S/C25H24N2O3/c1-2-16-11-18(7-9-23(16)28)17-6-8-22-19(12-17)13-20(25(22)30)14-24(29)27-15-21-5-3-4-10-26-21/h3-12,20,28H,2,13-15H2,1H3,(H,27,29)
  • InChiKey: LMWFQZGNRJWZBY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.1423 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0016 0.0047
Echinococcus multilocularis activin receptor type 0.005 0.05 0.0688
Brugia malayi hypothetical protein 0.0076 0.1704 0.5117
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0016 0.0047
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.1423 0.141
Brugia malayi Cation transporter family protein 0.0052 0.0596 0.179
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.1423 1
Brugia malayi beta-lactamase 0.004 0.0016 0.0047
Schistosoma mansoni jun-related protein 0.0079 0.1827 0.2516
Trichomonas vaginalis esterase, putative 0.004 0.0016 0.5
Brugia malayi bone morphogenetic protein type 1 receptor 0.0111 0.3329 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0016 0.0047
Schistosoma mansoni protein kinase 0.005 0.0492 0.0677
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0016 0.0021
Onchocerca volvulus 0.0052 0.0596 0.3497
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0016 0.0021
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.1423 0.196
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.1423 0.196
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0016 0.5
Brugia malayi beta-lactamase family protein 0.004 0.0016 0.0047
Loa Loa (eye worm) hypothetical protein 0.0052 0.0596 0.179
Schistosoma mansoni sterol O-acyltransferase 1 0.0099 0.2766 0.3809
Schistosoma mansoni hypothetical protein 0.0196 0.7262 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0016 0.0047
Loa Loa (eye worm) hypothetical protein 0.004 0.0016 0.0047
Loa Loa (eye worm) hypothetical protein 0.004 0.0016 0.0047
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0016 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.1423 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.1423 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0016 0.0047
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0097 0.2672 0.368
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0052 0.0596 0.082
Echinococcus multilocularis TGF beta receptor type 1 0.0111 0.3337 0.4595
Echinococcus multilocularis thyroid hormone receptor alpha 0.0179 0.6478 0.8921
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0016 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0097 0.2672 0.368
Loa Loa (eye worm) beta-lactamase 0.004 0.0016 0.0047
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0043 0.0157 0.0471
Echinococcus granulosus sterol O acyltransferase 1 0.0099 0.2766 0.3809
Echinococcus multilocularis jun protein 0.0097 0.2672 0.368
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.1423 0.196
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0016 0.5
Brugia malayi protein C17H12.11 0.0043 0.0149 0.0449
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0139 0.4641 0.6391
Schistosoma mansoni protein kinase 0.0111 0.3337 0.4595
Echinococcus granulosus geminin 0.0196 0.7262 1
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0016 0.5
Echinococcus granulosus activin receptor type 0.005 0.05 0.0688
Plasmodium vivax hypothetical protein, conserved 0.004 0.0016 0.5
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0052 0.0596 0.082
Onchocerca volvulus 0.0076 0.1704 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0016 0.0021
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0016 0.5
Brugia malayi bZIP transcription factor family protein 0.0097 0.2672 0.8026
Onchocerca volvulus 0.004 0.0016 0.0091
Echinococcus granulosus TGF beta receptor type 1 0.0111 0.3337 0.4595
Schistosoma mansoni thyroid hormone receptor 0.0179 0.6478 0.8921
Onchocerca volvulus 0.0052 0.0596 0.3497
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0016 0.5
Brugia malayi hypothetical protein 0.0043 0.0149 0.0449
Onchocerca volvulus 0.0052 0.0596 0.3497
Schistosoma mansoni hypothetical protein 0.0139 0.4641 0.6391
Loa Loa (eye worm) hypothetical protein 0.0089 0.2316 0.6957
Onchocerca volvulus 0.004 0.0016 0.0091
Echinococcus multilocularis sterol O acyltransferase 1 0.0099 0.2766 0.3809
Schistosoma mansoni thyroid hormone receptor 0.0179 0.6478 0.8921
Mycobacterium leprae conserved hypothetical protein 0.004 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.2766 0.8308
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0016 0.0021
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0139 0.4641 0.6391
Schistosoma mansoni hypothetical protein 0.0196 0.7262 1
Echinococcus granulosus jun protein 0.0097 0.2672 0.368
Loa Loa (eye worm) TKL/STKR/TYPE2 protein kinase 0.0043 0.0157 0.0471
Mycobacterium leprae Probable lipase LipE 0.004 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0596 0.179
Echinococcus multilocularis geminin 0.0196 0.7262 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0428 0.1285
Loa Loa (eye worm) hypothetical protein 0.0043 0.0149 0.0449
Brugia malayi beta-lactamase family protein 0.004 0.0016 0.0047
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0016 0.5
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0111 0.3329 1
Schistosoma mansoni hypothetical protein 0.006 0.094 0.1294
Echinococcus granulosus TGF-beta receptor type-1 0.0111 0.3337 0.4595
Brugia malayi Protein kinase domain containing protein 0.0043 0.0157 0.0471
Schistosoma mansoni hypothetical protein 0.0079 0.1827 0.2516
Echinococcus multilocularis serine:threonine protein kinase receptor R3 0.005 0.05 0.0688
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.1423 0.196
Loa Loa (eye worm) hypothetical protein 0.0094 0.2548 0.7655
Loa Loa (eye worm) hypothetical protein 0.004 0.0016 0.0047
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.1423 1
Onchocerca volvulus 0.004 0.0016 0.0091

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of 17beta-HSD1 (unknown origin) expressed in intact human T47D cells at 1 uM after 30 mins ChEMBL. 18329273
Activity (binding) 0 Inhibition of 17beta-HSD1 (unknown origin) expressed in intact human T47D cells at 1 uM after 30 mins ChEMBL. 18329273
Inhibition (binding) Inhibition of 17beta-HSD1 (unknown origin) expressed in intact human T47D cells after 30 mins ChEMBL. 18329273
Inhibition (binding) Inhibition of 17beta-HSD2 (unknown origin) expressed in intact human MDA-MB-231 cells at 10 uM after 3 hrs ChEMBL. 18329273
Inhibition (binding) 0 Inhibition of 17beta-HSD2 (unknown origin) expressed in intact human MDA-MB-231 cells at 10 uM after 3 hrs ChEMBL. 18329273
Inhibition (binding) 0 Inhibition of 17beta-HSD1 (unknown origin) expressed in intact human T47D cells after 30 mins ChEMBL. 18329273

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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