Detailed information for compound 1960599
Basic information
Technical information
- Name: Unnamed compound
- MW: 512.015 | Formula: C28H31ClFN3O3
-
H donors: 1
H acceptors: 4
LogP: 4.9
Rotable bonds: 6
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(N1CCc2c(C1)n(Cc1ccc(c(c1)Cl)F)c1c2cccn1)C[C@H]1CC[C@@](C1(C)C)(C)C(=O)O
- InChi: 1S/C28H31ClFN3O3/c1-27(2)18(8-10-28(27,3)26(35)36)14-24(34)32-12-9-19-20-5-4-11-31-25(20)33(23(19)16-32)15-17-6-7-22(30)21(29)13-17/h4-7,11,13,18H,8-10,12,14-16H2,1-3H3,(H,35,36)/t18-,28+/m1/s1
- InChiKey: PWALABMMRUKGLB-WRHNGFHOSA-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 | ectonucleotide pyrophosphatase/phosphodiesterase 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | thymidylate synthase | 0.3202 | 1 | 1 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.3202 | 1 | 0.5 |
| Mycobacterium ulcerans | thymidylate synthase | 0.3202 | 1 | 1 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.3202 | 1 | 1 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.3202 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0087 | 0.0148 | 0.0148 |
| Onchocerca volvulus | 0.3202 | 1 | 1 | |
| Onchocerca volvulus | 0.0087 | 0.0148 | 0.0148 | |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.3202 | 1 | 0.5 |
| Loa Loa (eye worm) | thymidylate synthase | 0.3202 | 1 | 1 |
| Brugia malayi | Thrombospondin type 1 domain containing protein | 0.0087 | 0.0148 | 0.0148 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.3202 | 1 | 0.5 |
| Loa Loa (eye worm) | thrombospondin type 1 domain-containing protein | 0.0087 | 0.0148 | 0.0148 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.3202 | 1 | 0.5 |
| Echinococcus multilocularis | thymidylate synthase | 0.3202 | 1 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.3202 | 1 | 0.5 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.1523 | 0.469 | 0.1006 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.3202 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.1523 | 0.469 | 0.5 |
| Brugia malayi | hypothetical protein | 0.1523 | 0.469 | 0.469 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.3202 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 13 nM | BindingDB_Patents: Inhibition Assay. 10 µL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 µL of a 5 µg/mL human ENPP2 solution (buffer A: 100 mmol/L Tris-HCl (pH 9.0), 500 mmol/L NaCl, 5 mmol/L MgCl2, 0.05% Triton X-100) were mixed, 50 µL of a 2 mmol/L 16:0-lysophosphatidylcholine (LPC) solution (buffer A) was further added to react at 37° C. for 24 hours. Subsequently, to 10 µL of the reaction solution was added 90 µL of a measurement buffer (0.5 mmol/L aminoantipyrine, 0.3 mmol/L N-ethyl-N-(2-hydroxy-3-sulfopropyl)-3-methylaniline, 1 U/mL peroxidase, 3 U/mL choline oxidase, 100 mmol/L Tris-HCl (pH 8.5), 5 mmol/L CaCl2) to react at 37° C. for 20 minutes, and spectrophotometric determination was performed at 555 nm. | ChEMBL. | No reference |
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
No external resources registered for this compound
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.