Detailed information for compound 1876719
Basic information
Technical information
- Name: Unnamed compound
- MW: 391.528 | Formula: C20H29N3O3S
-
H donors: 1
H acceptors: 2
LogP: 4.22
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCCCCNC(=O)C1CC(=O)N(/C(=N/c2ccc(cc2)OC)/S1)C
- InChi: 1S/C20H29N3O3S/c1-4-5-6-7-8-13-21-19(25)17-14-18(24)23(2)20(27-17)22-15-9-11-16(26-3)12-10-15/h9-12,17H,4-8,13-14H2,1-3H3,(H,21,25)/b22-20-
- InChiKey: QXVNYGOVPQWLGF-XDOYNYLZSA-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 | lamin A/C | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.0132 | 0.0132 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.0871 | 0.0843 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8899 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.387 | 0.387 |
| Onchocerca volvulus | 0.0033 | 0.387 | 0.5 | |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8899 | 1 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0516 | 0.0516 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0871 | 0.0871 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.0871 | 0.0843 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.8899 | 1 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0019 | 0.0871 | 0.0843 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.5775 | 0.6108 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.0871 | 0.0843 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.387 | 0.4263 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.3738 | 0.3738 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.8899 | 1 |
| Onchocerca volvulus | 0.0033 | 0.387 | 0.5 | |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.8899 | 0.8899 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8899 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.387 | 0.4263 |
| Schistosoma mansoni | lamin | 0.0033 | 0.387 | 0.3735 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.5775 | 0.5545 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.387 | 0.3537 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.387 | 0.3735 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.387 | 0.3537 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.8899 | 1 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0871 | 0.0871 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.0871 | 0.0843 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.387 | 0.387 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.5775 | 0.5775 |
| Echinococcus granulosus | lamin | 0.0033 | 0.387 | 0.4263 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0871 | 0.0375 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.8899 | 0.8839 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.387 | 0.4263 |
| Schistosoma mansoni | lamin | 0.0033 | 0.387 | 0.3735 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0871 | 0.0375 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.387 | 0.4263 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.8899 | 1 |
| Echinococcus granulosus | GPCR family 2 | 0.0019 | 0.0871 | 0.0843 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.387 | 0.387 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.387 | 0.4263 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 3.5481 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 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) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL3207297
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.