Detailed information for compound 1483237
Basic information
Technical information
- Name: Unnamed compound
- MW: 412.522 | Formula: C24H32N2O4
-
H donors: 0
H acceptors: 3
LogP: 3.72
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1c(C)noc1C)Cc1ccccc1C
- InChi: 1S/C24H32N2O4/c1-5-29-23(28)24(15-20-10-7-6-9-17(20)2)13-8-14-26(16-24)22(27)12-11-21-18(3)25-30-19(21)4/h6-7,9-10H,5,8,11-16H2,1-4H3
- InChiKey: AXOSGHKJKLYGQU-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 | GNAS complex locus | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | serotonin receptor | 0.0129 | 0.1507 | 0.1507 |
| Echinococcus granulosus | biogenic amine 5HT receptor | 0.0129 | 0.1507 | 0.1507 |
| Schistosoma mansoni | hypothetical protein | 0.0542 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0174 | 0.2447 | 0.2447 |
| Loa Loa (eye worm) | hypothetical protein | 0.0184 | 0.2651 | 0.2651 |
| Loa Loa (eye worm) | hypothetical protein | 0.0129 | 0.1507 | 0.1507 |
| Schistosoma mansoni | amine GPCR | 0.0334 | 0.5723 | 0.5723 |
| Echinococcus multilocularis | small conductance calcium activated potassium | 0.0542 | 1 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0 | 0.5 |
| Schistosoma mansoni | calcium-activated potassium channel | 0.035 | 0.605 | 0.605 |
| Loa Loa (eye worm) | hypothetical protein | 0.0542 | 1 | 1 |
| Schistosoma mansoni | biogenic amine (5HT) receptor | 0.0129 | 0.1507 | 0.1507 |
| Schistosoma mansoni | calcium-activated potassium channel | 0.0542 | 1 | 1 |
| Echinococcus multilocularis | serotonin receptor | 0.0129 | 0.1507 | 0.1507 |
| Loa Loa (eye worm) | hypothetical protein | 0.0129 | 0.1507 | 0.1507 |
| Loa Loa (eye worm) | hypothetical protein | 0.0165 | 0.2263 | 0.2263 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.8913 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.2753 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 11.6891 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1716910
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.