Detailed information for compound 1512293

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.484 | Formula: C25H25N3O3
  • H donors: 2 H acceptors: 3 LogP: 4.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(C(n1cncc1)c1ccc(cc1)Nc1ccc2c(c1)ccc(c2)O)(C)C
  • InChi: 1S/C25H25N3O3/c1-25(2,24(30)31-3)23(28-13-12-26-16-28)17-4-8-20(9-5-17)27-21-10-6-19-15-22(29)11-7-18(19)14-21/h4-16,23,27,29H,1-3H3
  • InChiKey: LEUDBINZIYAHLU-UHFFFAOYSA-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 26, 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 brucei cytochrome P450, putative cytochrome P450, family 26, subfamily A, polypeptide 1 497 aa 515 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni nephrin 0.0218 0.3099 0.363
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0218 0.3099 0.3099
Echinococcus granulosus neuroglian 0.0182 0.1462 0.1462
Brugia malayi hypothetical protein 0.0288 0.6289 1
Echinococcus granulosus contactin 0.0218 0.3099 0.3099
Schistosoma mansoni serine/threonine protein kinase 0.0169 0.085 0.0995
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0169 0.085 0.1351
Schistosoma mansoni cell adhesion molecule 0.0337 0.8538 1
Echinococcus multilocularis titin 0.0169 0.085 0.085
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0169 0.085 0.1351
Loa Loa (eye worm) hypothetical protein 0.0232 0.3711 0.5902
Schistosoma mansoni neuroglian 0.0218 0.3099 0.363
Brugia malayi Immunoglobulin I-set domain containing protein 0.024 0.4099 0.5973
Onchocerca volvulus 0.0169 0.085 0.5
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0218 0.3099 0.3099
Schistosoma mansoni nephrin 0.032 0.775 0.9077
Brugia malayi Fibronectin type III domain containing protein 0.0288 0.6289 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0178 0.1237 0.1237
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0169 0.085 0.1351
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.02 0.225 0.225
Loa Loa (eye worm) hypothetical protein 0.0288 0.6289 1
Echinococcus multilocularis neuroglian 0.0182 0.1462 0.1462
Loa Loa (eye worm) hypothetical protein 0.0288 0.6289 1
Schistosoma mansoni cell adhesion molecule 0.0218 0.3099 0.363
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0186 0.1638 0.1638
Schistosoma mansoni cell adhesion molecule 0.0169 0.085 0.0995
Echinococcus multilocularis transfer RNA-Phe 0.0169 0.085 0.085
Schistosoma mansoni titin 0.0169 0.085 0.0995
Schistosoma mansoni titin 0.0169 0.085 0.0995
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0218 0.3099 0.4929
Echinococcus multilocularis roundabout 2 0.0218 0.3099 0.3099
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0178 0.1237 0.1237
Echinococcus multilocularis neuroglian 0.0218 0.3099 0.3099
Schistosoma mansoni cell adhesion molecule 0.0169 0.085 0.0995
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0218 0.3099 0.3099
Echinococcus granulosus roundabout 2 0.0218 0.3099 0.3099
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0186 0.1638 0.1638
Schistosoma mansoni cell adhesion molecule 0.0218 0.3099 0.363
Loa Loa (eye worm) projectin 0.0169 0.085 0.1351
Loa Loa (eye worm) hypothetical protein 0.0169 0.085 0.1351
Loa Loa (eye worm) hypothetical protein 0.02 0.225 0.3577
Schistosoma mansoni hemicentin 0.0169 0.085 0.0995
Loa Loa (eye worm) hypothetical protein 0.0169 0.085 0.1351
Echinococcus multilocularis roundabout 2 0.0218 0.3099 0.3099
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0218 0.3099 0.3099
Echinococcus granulosus nephrin 0.0169 0.085 0.085
Schistosoma mansoni hypothetical protein 0.0169 0.085 0.0995
Brugia malayi Immunoglobulin I-set domain containing protein 0.0288 0.6289 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0218 0.3099 0.4136
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0218 0.3099 0.4929
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0169 0.085 0.085
Brugia malayi Immunoglobulin I-set domain containing protein 0.0218 0.3099 0.4136
Echinococcus granulosus roundabout 2 0.0218 0.3099 0.3099
Loa Loa (eye worm) hypothetical protein 0.0288 0.6289 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0169 0.085 0.1351
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0186 0.1638 0.2604
Brugia malayi Immunoglobulin I-set domain containing protein 0.0186 0.1638 0.1449
Echinococcus granulosus titin 0.0169 0.085 0.085
Loa Loa (eye worm) hypothetical protein 0.0218 0.3099 0.4929
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0218 0.3099 0.363
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0218 0.3099 0.3099
Schistosoma mansoni ephrin receptor 0.0178 0.1237 0.1449
Onchocerca volvulus 0.0169 0.085 0.5
Echinococcus granulosus neuroglian 0.0218 0.3099 0.3099
Loa Loa (eye worm) TK/KIN16 protein kinase 0.024 0.4099 0.6518
Onchocerca volvulus 0.0169 0.085 0.5
Echinococcus granulosus twitchin 0.0182 0.1462 0.1462
Loa Loa (eye worm) CAMK protein kinase 0.0169 0.085 0.1351
Loa Loa (eye worm) hypothetical protein 0.0232 0.3711 0.5902
Brugia malayi Immunoglobulin I-set domain containing protein 0.0218 0.3099 0.4136
Schistosoma mansoni myosin-binding protein-related 0.0169 0.085 0.0995
Echinococcus granulosus titin 0.0169 0.085 0.085

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by scintillation counting ChEMBL. 21428449

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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