Detailed information for compound 1999606
Basic information
Technical information
- Name: Unnamed compound
- MW: 489.606 | Formula: C29H35N3O4
-
H donors: 1
H acceptors: 3
LogP: 4.12
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1O[C@@](CCN1[C@H](c1ccc(cc1)c1ccc(=O)n(n1)C(C)C)C)(CC(O)(C)C)c1ccccc1
- InChi: 1S/C29H35N3O4/c1-20(2)32-26(33)16-15-25(30-32)23-13-11-22(12-14-23)21(3)31-18-17-29(36-27(31)34,19-28(4,5)35)24-9-7-6-8-10-24/h6-16,20-21,35H,17-19H2,1-5H3/t21-,29-/m0/s1
- InChiKey: SOMLUNOFEPAFRL-LGGPFLRQSA-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 | hydroxysteroid (11-beta) dehydrogenase 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Mycobacterium tuberculosis | Probable oxidoreductase | Get druggable targets OG5_132866 | All targets in OG5_132866 |
| Mycobacterium ulcerans | short chain dehydrogenase | Get druggable targets OG5_132866 | All targets in OG5_132866 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | steroid dehydrogenase, putative | hydroxysteroid (11-beta) dehydrogenase 1 | 292 aa | 250 aa | 24.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) | 0.1731 | 1 | 1 |
| Mycobacterium tuberculosis | Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) | 0.1731 | 1 | 1 |
| Mycobacterium tuberculosis | Isocitrate lyase Icl (isocitrase) (isocitratase) | 0.1731 | 1 | 1 |
| Mycobacterium ulcerans | isocitrate lyase AceAb | 0.1731 | 1 | 1 |
| Mycobacterium ulcerans | isocitrate lyase Icl | 0.1731 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.49 nM | BindingDB_Patents: Biological Assay Example 1. The inhibition of a microsomal preparation of 11ß-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384). | ChEMBL. | No reference |
| IC50 (binding) | = 0.49 nM | BindingDB_Patents: Biological Assay Example 1. The inhibition of a microsomal preparation of 11ß-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384). | ChEMBL. | No reference |
| IC50 (binding) | = 2.7 nM | BindingDB_Patents: Biological Assay Example 4. The inhibition assay using 11ß-HSD1. | ChEMBL. | No reference |
| IC50 (binding) | = 2.7 nM | BindingDB_Patents: Biological Assay Example 4. The inhibition assay using 11ß-HSD1. | 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: CHEMBL3645514
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.