Detailed information for compound 1623891
Basic information
Technical information
- Name: Unnamed compound
- MW: 399.485 | Formula: C25H25N3O2
-
H donors: 1
H acceptors: 1
LogP: 4.44
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(/C=N/N2CCN(CC2)C2c3ccccc3c3c2cccc3)ccc1O
- InChi: 1S/C25H25N3O2/c1-30-24-16-18(10-11-23(24)29)17-26-28-14-12-27(13-15-28)25-21-8-4-2-6-19(21)20-7-3-5-9-22(20)25/h2-11,16-17,25,29H,12-15H2,1H3/b26-17+
- InChiKey: OEBNMGHOOCNHIT-YZSQISJMSA-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 | muscleblind-like splicing regulator 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G | Starlite/ChEMBL | No references |
| Homo sapiens | glucosidase, alpha | Starlite/ChEMBL | No references |
| Homo sapiens | microtubule-associated protein tau | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | ATPase family, AAA domain containing 5 | 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 % |
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | lysosomal alpha glucosidase | 0.0197 | 0.0634 | 0.0205 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.039 | 0.039 |
| Loa Loa (eye worm) | hypothetical protein | 0.2214 | 1 | 1 |
| Echinococcus granulosus | microtubule associated protein 2 | 0.0833 | 0.3589 | 1 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0833 | 0.3589 | 0.8174 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 0.0568 | 0.0568 |
| Brugia malayi | Glycosyl hydrolases family 31 protein | 0.0197 | 0.0634 | 0.0634 |
| Echinococcus granulosus | lysosomal alpha glucosidase | 0.0197 | 0.0634 | 0.0251 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.0558 | 0.0558 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.039 | 0.039 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.0558 | 0.0558 |
| Brugia malayi | Muscleblind-like protein | 0.018 | 0.0558 | 0.0558 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0833 | 0.3589 | 1 |
| Echinococcus multilocularis | lysosomal alpha glucosidase | 0.0197 | 0.0634 | 0.0205 |
| Loa Loa (eye worm) | glycosyl hydrolase family 31 protein | 0.0197 | 0.0634 | 0.0634 |
| Brugia malayi | hypothetical protein | 0.0182 | 0.0568 | 0.0568 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.039 | 0.039 |
| Loa Loa (eye worm) | DEAH box polypeptide 35 | 0.2214 | 1 | 1 |
| Onchocerca volvulus | 0.0182 | 0.0568 | 1 | |
| Echinococcus multilocularis | atpase aaa+ type core atpase aaa type core | 0.0979 | 0.4266 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.5012 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 3.5481 uM | PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 8.9125 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 10.4179 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) | 10.4179 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) | 14.581 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 |
| Potency (functional) | = 15.7279 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 20.5962 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1978755
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.