Detailed information for compound 1985343
Basic information
Technical information
- Name: Unnamed compound
- MW: 428.591 | Formula: C23H32N4O2S
-
H donors: 1
H acceptors: 2
LogP: 2.66
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COC[C@H]1CN[C@@H](CN1CC(=O)N1CC(c2c1cc(nc2)c1ccc(s1)C)(C)C)C
- InChi: 1S/C23H32N4O2S/c1-15-11-26(17(9-24-15)13-29-5)12-22(28)27-14-23(3,4)18-10-25-19(8-20(18)27)21-7-6-16(2)30-21/h6-8,10,15,17,24H,9,11-14H2,1-5H3/t15-,17-/m1/s1
- InChiKey: ZRXWWGFFIBXWQB-NVXWUHKLSA-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 | X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase | Starlite/ChEMBL | No references |
| Homo sapiens | baculoviral IAP repeat containing 2 | Starlite/ChEMBL | No 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Putative endochitinase | 0.0089 | 0.3645 | 0.2052 |
| Echinococcus multilocularis | Hepatocellular carcinoma associated antigen 59 | 0.0126 | 1 | 1 |
| Mycobacterium ulcerans | chitinase/cellulase | 0.0067 | 0 | 0.5 |
| Brugia malayi | Endochitinase | 0.0089 | 0.3645 | 0.2052 |
| Mycobacterium ulcerans | chitinase/cellulase | 0.0067 | 0 | 0.5 |
| Brugia malayi | Inhibitor of Apoptosis domain containing protein | 0.0114 | 0.8085 | 0.7605 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 0.8085 | 0.8085 |
| Loa Loa (eye worm) | microfilarial chitinase | 0.0077 | 0.1641 | 0.1641 |
| Echinococcus granulosus | Hepatocellular carcinoma associated antigen 59 | 0.0126 | 1 | 1 |
| Loa Loa (eye worm) | chitinase I | 0.0079 | 0.2004 | 0.2004 |
| Schistosoma mansoni | hypothetical protein | 0.0126 | 1 | 1 |
| Mycobacterium tuberculosis | Possible chitinase | 0.0067 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 0.8085 | 0.8085 |
| Onchocerca volvulus | 0.0126 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 1 | 1 |
| Onchocerca volvulus | Deterin homolog | 0.0114 | 0.8085 | 0.7605 |
| Entamoeba histolytica | chitinase, putative | 0.0079 | 0.2004 | 0.5 |
| Onchocerca volvulus | 0.0114 | 0.8085 | 0.7605 | |
| Loa Loa (eye worm) | cuticular endochitinase | 0.0079 | 0.2004 | 0.2004 |
| Onchocerca volvulus | 0.0126 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 1 | 1 |
| Leishmania major | chitinase | 0.0079 | 0.2004 | 0.5 |
| Onchocerca volvulus | Putative endochitinase | 0.0089 | 0.3645 | 0.2052 |
| Onchocerca volvulus | Putative endochitinase | 0.0089 | 0.3645 | 0.2052 |
| Brugia malayi | endochitinase | 0.0089 | 0.3645 | 0.2052 |
| Brugia malayi | Inhibitor of Apoptosis domain containing protein | 0.0114 | 0.8085 | 0.7605 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0126 | 1 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0126 | 1 | 0.5 |
| Plasmodium falciparum | conserved protein, unknown function | 0.0126 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 45 nM | BindingDB_Patents: In vitro Competitive Displacement Binding Assays . Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm). | ChEMBL. | No reference |
| IC50 (binding) | = 360 nM | BindingDB_Patents: In vitro Competitive Displacement Binding Assays. Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm). | 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
No external resources registered for this compound
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.