Detailed information for compound 1524191
Basic information
Technical information
- Name: Unnamed compound
- MW: 402.385 | Formula: C18H17F3O5S
-
H donors: 1
H acceptors: 4
LogP: 3.97
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CCS(=O)(=O)c1ccc(c(c1)C)c1cc(ccc1OCC(=O)O)C(F)(F)F
- InChi: 1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
- InChiKey: KDOSMMYSHYZFQE-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 |
|---|---|---|---|
| Mus musculus | prostaglandin D2 receptor 2 | Starlite/ChEMBL | References |
| Homo sapiens | prostaglandin D2 receptor 2 | Starlite/ChEMBL | References |
| Rattus norvegicus | G protein-coupled receptor 44 | Starlite/ChEMBL | References |
| Cavia porcellus | Chemoattractant receptor-homologous molecule expressed on Th2 cells | Starlite/ChEMBL | 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus multilocularis | allatostatin A receptor | G protein-coupled receptor 44 | 403 aa | 374 aa | 21.4 % |
| Echinococcus granulosus | allatostatin A receptor | G protein-coupled receptor 44 | 403 aa | 374 aa | 21.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium falciparum | thioredoxin reductase | 0.0189 | 1 | 1 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0189 | 1 | 1 |
| Loa Loa (eye worm) | glutathione reductase | 0.0189 | 1 | 0.5 |
| Trypanosoma brucei | trypanothione reductase | 0.0189 | 1 | 1 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0189 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | dihydrolipoamide dehydrogenase E3 component | 0.0066 | 0.1234 | 0.5 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0189 | 1 | 1 |
| Trichomonas vaginalis | mercuric reductase, putative | 0.0066 | 0.1234 | 0.5 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0066 | 0.1234 | 0.5 |
| Trichomonas vaginalis | glutathione reductase, putative | 0.0066 | 0.1234 | 0.5 |
| Plasmodium vivax | glutathione reductase, putative | 0.0189 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | dihydrolipoamide dehydrogenase E3 component | 0.0066 | 0.1234 | 0.5 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0189 | 1 | 1 |
| Treponema pallidum | NADH oxidase | 0.0066 | 0.1234 | 0.5 |
| Mycobacterium ulcerans | dihydrolipoamide dehydrogenase | 0.0066 | 0.1234 | 0.5 |
| Leishmania major | trypanothione reductase | 0.0189 | 1 | 1 |
| Brugia malayi | Thioredoxin reductase | 0.0189 | 1 | 1 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0189 | 1 | 0.5 |
| Chlamydia trachomatis | dihydrolipoyl dehydrogenase | 0.0066 | 0.1234 | 0.5 |
| Mycobacterium ulcerans | dihydrolipoamide dehydrogenase, LpdB | 0.0066 | 0.1234 | 0.5 |
| Plasmodium falciparum | glutathione reductase | 0.0189 | 1 | 1 |
| Mycobacterium ulcerans | flavoprotein disulfide reductase | 0.0066 | 0.1234 | 0.5 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0189 | 1 | 1 |
| Brugia malayi | dihydrolipoyl dehydrogenase, mitochondrial precursor, putative | 0.0066 | 0.1234 | 0.1234 |
| Giardia lamblia | NADH oxidase lateral transfer candidate | 0.0066 | 0.1234 | 0.5 |
| Toxoplasma gondii | thioredoxin reductase | 0.0189 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Protection against 11 days tobacco smoke-induced mucosal damage in mouse lung assessed as inhibition of inflammatory cells accumulation | ChEMBL. | 21592791 | |
| Fu (ADMET) | = 4.6 % | Fraction unbound in human plasma | ChEMBL. | 21592791 |
| IC50 (binding) | = 0.9 nM | Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay | ChEMBL. | 21592791 |
| IC50 (binding) | = 1 nM | Binding affinity to mouse CRTh2 receptor | ChEMBL. | 21592791 |
| IC50 (binding) | = 1.3 nM | Binding affinity to rat CRTh2 receptor | ChEMBL. | 21592791 |
| IC50 (functional) | = 29 nM | Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-induced calcium flux in presence of 1% bovine serum albumin | ChEMBL. | 21592791 |
| IC50 (binding) | = 63 nM | Binding affinity to guinea pig CRTh2 receptor | ChEMBL. | 21592791 |
| IC50 (ADMET) | > 50 uM | Inhibition of CYP2D6 | ChEMBL. | 21592791 |
| IC50 (ADMET) | > 50 uM | Inhibition of CYP2C19 | ChEMBL. | 21592791 |
| IC50 (ADMET) | > 50 uM | Inhibition of CYP2C9 | ChEMBL. | 21592791 |
| IC50 (ADMET) | > 50 uM | Inhibition of CYP3A4 | ChEMBL. | 21592791 |
| IC50 (ADMET) | > 50 uM | Inhibition of CYP1A2 | ChEMBL. | 21592791 |
| Intrinsic activity (binding) | <= 0.1 | Intrinsic activity at human CRTh2 receptor in human eosinophils assessed as stimulation of DK-PGD2-induced up-regulation of CD11b expression after 15 mins by flow cytometry relative to DK-PGD2 | ChEMBL. | 21592791 |
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
- ChEMBL: CHEMBL1778639
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.