Detailed information for compound 1268142
Basic information
Technical information
- TDR Targets ID: 1268142
- Name: 2-pentanoyloxybenzoic acid
- MW: 222.237 | Formula: C12H14O4
-
H donors: 1
H acceptors: 3
LogP: 2.57
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCC(=O)Oc1ccccc1C(=O)O
- InChi: 1S/C12H14O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
- InChiKey: WJHZBTMHUNVIKC-UHFFFAOYSA-N
Network
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Synonyms
- 2-(1-oxopentoxy)benzoic acid
- 2-Valeryloxybenzoic acid
- 64206-54-8
- Spectrum2_000160
- SPECTRUM1505336
- BSPBio_003583
- SPBio_000300
- 4-10-00-00139 (Beilstein Handbook Reference)
- NCGC00095350-01
- Benzoic acid, 2-((1-oxopentyl)oxy)-
- Salicylic acid, valerate
- Spectrum3_001983
- NCGC00095350-02
- V2889_SIGMA
- Valeryl Salicylate
- Valerylsalicylic acid
- vsa
- BRN 3292055
- KBio3_002990
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RecQ helicase-like | Starlite/ChEMBL | No references |
| Equus caballus | Ferritin light chain | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Echinococcus multilocularis | expressed protein | Ferritin light chain | 175 aa | 146 aa | 30.1 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 43.9 % |
| Echinococcus granulosus | expressed protein | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Schistosoma japonicum | Ferritin, putative | Ferritin light chain | 175 aa | 144 aa | 24.3 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 44.4 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 142 aa | 29.6 % |
| Giardia lamblia | U5 small nuclear ribonucleoprotein 200 kDa helicase, putative | RecQ helicase-like | 649 aa | 521 aa | 19.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 1 | 1 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 1 | 0.5 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 1 | 0.5 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 0.5 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 1 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 1 | 0.5 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 1 | 1 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 1 | 0.5 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 1 | 0.5 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 1 | 0.5 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 1 | 1 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 1 | 0.5 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0024 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 1 | 1 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0381 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 1 | 1 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 1 | 0.5 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0381 | 0.0381 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 1 | 0.5 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0381 | 0.00000000841 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Treponema pallidum | ATP-dependent DNA helicase | 0.0012 | 0.0381 | 0.5 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0381 | 0.0381 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 1 | 1 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 1 | 0.5 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0381 | 0.0381 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Inhibition (ADMET) | = 78.96872261 % | Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM | ChEMBL. | 23571415 |
| Inhibition (ADMET) | = 92.91144953 % | Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM | ChEMBL. | 23571415 |
| Potency (binding) | = 0.7943 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | = 1 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | 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
- ChEMBL: CHEMBL1359634
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.