Detailed information for compound 1337983
Basic information
Technical information
- TDR Targets ID: 1337983
- Name: pyrrolidin-1-yl-(6,7,10-trimethylbenzo[b][1,4 ]benzothiazepin-3-yl)methanone
- MW: 350.477 | Formula: C21H22N2OS
-
H donors: 0
H acceptors: 1
LogP: 4.16
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccc2c(c1)N=C(C)c1c(S2)c(C)ccc1C)N1CCCC1
- InChi: 1S/C21H22N2OS/c1-13-6-7-14(2)20-19(13)15(3)22-17-12-16(8-9-18(17)25-20)21(24)23-10-4-5-11-23/h6-9,12H,4-5,10-11H2,1-3H3
- InChiKey: OVTSWSXFTVYFSS-UHFFFAOYSA-N
Network
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Synonyms
- 1-pyrrolidinyl-(6,7,10-trimethyl-3-benzo[b][1,4]benzothiazepinyl)methanone
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | ATPase family, AAA domain containing 5 | Starlite/ChEMBL | No references |
| Homo sapiens | synuclein, alpha (non A4 component of amyloid precursor) | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus multilocularis | atpase aaa+ type core atpase aaa type core | Get druggable targets OG5_139225 | All targets in OG5_139225 |
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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0239 | 0.1019 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0239 | 0.1019 | 1 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0239 | 0.1019 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0239 | 0.1019 | 1 |
| Toxoplasma gondii | histone lysine-specific demethylase | 0.0239 | 0.1019 | 0.5 |
| Plasmodium falciparum | lysine-specific histone demethylase 1, putative | 0.0239 | 0.1019 | 0.5 |
| Plasmodium falciparum | conserved Plasmodium protein, unknown function | 0.0239 | 0.1019 | 0.5 |
| Onchocerca volvulus | 0.0239 | 0.1019 | 0.5 | |
| Plasmodium vivax | hypothetical protein, conserved | 0.0239 | 0.1019 | 0.5 |
| Mycobacterium leprae | PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) | 0.182 | 1 | 0.5 |
| Trypanosoma cruzi | UDP-galactopyranose mutase | 0.0239 | 0.1019 | 0.5 |
| Echinococcus granulosus | protoporphyrinogen oxidase | 0.1581 | 0.8639 | 1 |
| Echinococcus multilocularis | protoporphyrinogen oxidase | 0.182 | 1 | 1 |
| Schistosoma mansoni | Protoporphyrinogen oxidase chloroplast/mitochondrial precursor | 0.182 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0239 | 0.1019 | 1 |
| Mycobacterium ulcerans | protoporphyrinogen oxidase | 0.182 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0239 | 0.1019 | 1 |
| Plasmodium vivax | protoporphyrinogen oxidase, putative | 0.0239 | 0.1019 | 0.5 |
| Brugia malayi | SWIRM domain containing protein | 0.0239 | 0.1019 | 1 |
| Trypanosoma cruzi | UDP-galactopyranose mutase | 0.0239 | 0.1019 | 0.5 |
| Plasmodium falciparum | protoporphyrinogen oxidase | 0.0239 | 0.1019 | 0.5 |
| Mycobacterium tuberculosis | Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) | 0.1581 | 0.8639 | 1 |
| Toxoplasma gondii | histone lysine-specific demethylase LSD1/BHC110/KDMA1A | 0.0239 | 0.1019 | 0.5 |
| Echinococcus multilocularis | atpase aaa+ type core atpase aaa type core | 0.0979 | 0.5222 | 0.468 |
| Brugia malayi | amine oxidase, flavin-containing family protein | 0.0239 | 0.1019 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0239 | 0.1019 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0239 | 0.1019 | 1 |
| Plasmodium vivax | lysine-specific histone demethylase 1, putative | 0.0239 | 0.1019 | 0.5 |
| Leishmania major | UDP-galactopyranose mutase | 0.0239 | 0.1019 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.1689 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) | 3.6611 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) | 3.9811 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | 35.4813 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 |
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: CHEMBL1426851
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.