Detailed information for compound 1516456

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.401 | Formula: C23H17N3O
  • H donors: 0 H acceptors: 2 LogP: 4.24 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)C1Oc2c3ccccc3ccc2C(C1)n1cncc1
  • InChi: 1S/C23H17N3O/c24-14-16-5-7-18(8-6-16)22-13-21(26-12-11-25-15-26)20-10-9-17-3-1-2-4-19(17)23(20)27-22/h1-12,15,21-22H,13H2
  • InChiKey: DUNNACINMFVVPI-UHFFFAOYSA-N  

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
Echinococcus granulosus integrin alpha 3 0.0741 0.4222 1
Loa Loa (eye worm) hypothetical protein 0.0761 0.4376 0.4195
Brugia malayi Integrin alpha pat-2 precursor 0.0993 0.6162 1
Schistosoma mansoni integrin alpha-ps 0.0485 0.2252 0.3654
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0732 0.415 0.6082
Schistosoma mansoni integrin alpha 0.0993 0.6162 1
Echinococcus granulosus integrin alpha ps 0.0485 0.2252 0.496
Echinococcus multilocularis integrin alpha ps 0.0485 0.2252 0.496
Echinococcus granulosus integrin beta 2 0.0241 0.038 0.0173
Echinococcus multilocularis integrin alpha ps 0.0485 0.2252 0.496
Schistosoma mansoni hypothetical protein 0.0232 0.0312 0.0507
Loa Loa (eye worm) hypothetical protein 0.0252 0.0466 0.0159
Loa Loa (eye worm) hypothetical protein 0.0732 0.415 0.3962
Echinococcus multilocularis integrin beta 2 0.0241 0.038 0.0173
Loa Loa (eye worm) integrin beta-2 0.0326 0.1029 0.0739
Schistosoma mansoni integrin alpha-ps 0.0252 0.0466 0.0757
Echinococcus multilocularis integrin alpha 3 0.0741 0.4222 1
Loa Loa (eye worm) hypothetical protein 0.0509 0.2437 0.2193

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.034 uM Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis ChEMBL. 21497425
IC50 (binding) = 0.078 uM Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis ChEMBL. 21497425
IC50 (binding) = 0.534 uM Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis ChEMBL. 21497425
Ratio IC50 (binding) = 11 Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis relative to aminoglutethimide ChEMBL. 21497425
Ratio IC50 (binding) = 74 Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis relative to aminoglutethimide ChEMBL. 21497425
Ratio IC50 (binding) = 170 Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis relative to aminoglutethimide ChEMBL. 21497425

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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