Detailed information for compound 1882655
Basic information
Technical information
- Name: Unnamed compound
- MW: 423.463 | Formula: C26H21N3O3
-
H donors: 2
H acceptors: 3
LogP: 4.45
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Cn1ccc(cc1=O)Nc1ccccc1)Nc1ccccc1C(=O)c1ccccc1
- InChi: 1S/C26H21N3O3/c30-24(18-29-16-15-21(17-25(29)31)27-20-11-5-2-6-12-20)28-23-14-8-7-13-22(23)26(32)19-9-3-1-4-10-19/h1-17,27H,18H2,(H,28,30)
- InChiKey: BDQFWSFAEGBMON-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 | proteasome (prosome, macropain) subunit, beta type, 5 | Starlite/ChEMBL | References |
| Bos taurus | Alpha-chymotrypsin | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | proteasome PrcB | 0.0086 | 1 | 1 |
| Toxoplasma gondii | proteasome subunit beta type, putative | 0.0086 | 1 | 0.5 |
| Schistosoma mansoni | proteasome catalytic subunit 3 (T01 family) | 0.0086 | 1 | 1 |
| Loa Loa (eye worm) | proteasome A-type and B-type family protein | 0.0086 | 1 | 1 |
| Entamoeba histolytica | proteasome subunit beta type 5 precursor, putative | 0.0086 | 1 | 0.5 |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.0086 | 1 | 0.5 |
| Onchocerca volvulus | 0.0007 | 0 | 0.5 | |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.0086 | 1 | 0.5 |
| Mycobacterium leprae | proteasome (beta subunit) PrcB | 0.0086 | 1 | 0.5 |
| Onchocerca volvulus | 0.0007 | 0 | 0.5 | |
| Giardia lamblia | Proteasome subunit beta type 5 precursor | 0.0086 | 1 | 0.5 |
| Echinococcus granulosus | proteasome prosome macropain | 0.0086 | 1 | 1 |
| Onchocerca volvulus | 0.0007 | 0 | 0.5 | |
| Echinococcus multilocularis | proteasome (prosome, macropain) | 0.0086 | 1 | 1 |
| Trypanosoma brucei | proteasome subunit beta type-5, putative | 0.0086 | 1 | 0.5 |
| Onchocerca volvulus | 0.0007 | 0 | 0.5 | |
| Mycobacterium tuberculosis | Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. | 0.0086 | 1 | 0.5 |
| Plasmodium falciparum | proteasome subunit beta type-5 | 0.0086 | 1 | 0.5 |
| Onchocerca volvulus | 0.0007 | 0 | 0.5 | |
| Leishmania major | proteasome beta 5 subunit, putative | 0.0086 | 1 | 0.5 |
| Plasmodium vivax | proteasome subunit beta type-5, putative | 0.0086 | 1 | 0.5 |
| Onchocerca volvulus | 0.0007 | 0 | 0.5 | |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.0086 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Inhibition (binding) | Inhibition of cathepsin B (unknown origin) assessed as Cbz-Phe-Arg-AMC substrate hydrolysis | ChEMBL. | 24561716 | |
| Inhibition (binding) | = 67 % | Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis at 20 uM after 10 mins by fluorometric analysis | ChEMBL. | 24561716 |
| Ki (binding) | = 6.65 uM | Inhibition of bovine pancreatic alpha-chymotrypsin activity assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins | ChEMBL. | 24561716 |
| Ki (binding) | = 8.03 uM | Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins by fluorometric analysis | ChEMBL. | 24561716 |
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: CHEMBL3233459
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.