Detailed information for compound 1849530
Basic information
Technical information
- Name: Unnamed compound
- MW: 275.305 | Formula: C17H13N3O
-
H donors: 1
H acceptors: 2
LogP: 2.66
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O=c1c2cccc(c2[nH]c2c1cccc2)Cn1cncc1
- InChi: 1S/C17H13N3O/c21-17-13-5-1-2-7-15(13)19-16-12(4-3-6-14(16)17)10-20-9-8-18-11-20/h1-9,11H,10H2,(H,19,21)
- InChiKey: MEVTUOOQDMUAME-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 | No references |
| Homo sapiens | cytochrome P450, family 11, subfamily B, polypeptide 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Toxoplasma gondii | cytochrome p450 superfamily protein | Get druggable targets OG5_134469 | All targets in OG5_134469 |
| Neospora caninum | Os02g0824100 protein, related | Get druggable targets OG5_134469 | All targets in OG5_134469 |
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
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | Inhibition of CYP11B2 (unknown origin) expressed in Chinese hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate preincubated for 60 mins followed by substrate addition measured after 50 mins by HPLC analysis | ChEMBL. | No reference | |
| IC50 (binding) | = 14.4 nM | Inhibition of CYP19 isolated from microsomal fraction of human term placental tissue using [1beta-3H] androstenedione as substrate preincubated for 5 mins followed by enzyme addition measured after 20 mins by beta scintillation counting analysis | ChEMBL. | No reference |
| IC50 (binding) | = 21.2 nM | Inhibition of CYP11B1 (unknown origin) expressed in Chinese hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate preincubated for 60 mins followed by substrate addition measured after 25 mins by HPLC analysis | ChEMBL. | No reference |
| Inhibition (binding) | = 1.4 % | Inhibition of human CYP17 expressed in Escherichia coli using progesterone as substrate at 2 uM preincubated for 5 mins followed by enzyme addition measured after 30 mins by HPLC analysis relative to control | ChEMBL. | No reference |
| Inhibition (binding) | = 40.8 % | Inhibition of CYP11B2 (unknown origin) expressed in Chinese hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate at 500 nM preincubated for 60 mins followed by substrate addition measured after 50 mins by HPLC analysis relative to control | ChEMBL. | No reference |
| Inhibition (binding) | = 95.5 % | Inhibition of CYP19 isolated from microsomal fraction of human term placental tissue using [1beta-3H] androstenedione as substrate at 2 uM preincubated for 5 mins followed by enzyme addition measured after 20 mins by beta scintillation counting analysis relative to control | ChEMBL. | No reference |
| Inhibition (binding) | = 97.5 % | Inhibition of CYP11B1 (unknown origin) expressed in Chinese hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate at 500 nM preincubated for 60 mins followed by substrate addition measured after 25 mins by HPLC analysis relative to control | ChEMBL. | No reference |
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.
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
- ChEMBL: CHEMBL3219070
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.