Detailed information for compound 1747333
Basic information
Technical information
- Name: Unnamed compound
- MW: 198.216 | Formula: C10H14O4
-
H donors: 3
H acceptors: 3
LogP: -1.31
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: C/C=C\C1=C(CO)[C@@H]([C@@H]2[C@@H]([C@@H]1O)O2)O
- InChi: 1S/C10H14O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,7-13H,4H2,1H3/b3-2-/t7-,8+,9?,10?/m1/s1
- InChiKey: QVUUTMGAHHMHQA-KLWXAGMVSA-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 |
|---|---|---|---|
| Equus caballus | Ferritin light chain | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | tyrosyl-DNA phosphodiesterase 1 | 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 |
|---|---|---|---|---|---|
| Echinococcus multilocularis | expressed protein | Ferritin light chain | 175 aa | 146 aa | 30.1 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 44.4 % |
| 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 | apoferritin-2 | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 142 aa | 29.6 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 43.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | beta LACTamase domain containing family member | 0.0634 | 0.1468 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0634 | 0.1468 | 1 |
| Entamoeba histolytica | tyrosyl-DNA phosphodiesterase, putative | 0.008 | 0.0084 | 0.5 |
| Trypanosoma brucei | beta lactamase | 0.1245 | 0.2993 | 1 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0634 | 0.1468 | 0.4758 |
| Brugia malayi | beta-lactamase family protein | 0.0634 | 0.1468 | 1 |
| Trichomonas vaginalis | D-aminoacylase, putative | 0.0634 | 0.1468 | 0.5 |
| Echinococcus multilocularis | tyrosyl DNA phosphodiesterase 1 | 0.008 | 0.0084 | 0.0571 |
| Mycobacterium tuberculosis | Class a beta-lactamase BlaC | 0.2595 | 0.6361 | 0.5735 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0634 | 0.1468 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0634 | 0.1468 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0634 | 0.1468 | 1 |
| Trichomonas vaginalis | D-aminoacylase, putative | 0.0634 | 0.1468 | 0.5 |
| Schistosoma mansoni | family S12 unassigned peptidase (S12 family) | 0.0634 | 0.1468 | 1 |
| Schistosoma mansoni | family S12 unassigned peptidase (S12 family) | 0.0634 | 0.1468 | 1 |
| Mycobacterium leprae | PROBABLE CONSERVED LIPOPROTEIN LPQF | 0.1245 | 0.2993 | 1 |
| Echinococcus multilocularis | beta LACTamase domain containing family member | 0.0634 | 0.1468 | 1 |
| Brugia malayi | beta-lactamase family protein | 0.0634 | 0.1468 | 1 |
| Loa Loa (eye worm) | beta-lactamase | 0.0634 | 0.1468 | 1 |
| Loa Loa (eye worm) | beta-LACTamase domain containing family member | 0.0634 | 0.1468 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0634 | 0.1468 | 1 |
| Mycobacterium ulcerans | class a beta-lactamase, BlaC | 0.2595 | 0.6361 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0634 | 0.1468 | 1 |
| Mycobacterium ulcerans | lipoprotein LpqF | 0.1245 | 0.2993 | 0.3117 |
| Mycobacterium tuberculosis | Probable conserved lipoprotein LpqF | 0.1245 | 0.2993 | 0.1788 |
| Onchocerca volvulus | 0.0634 | 0.1468 | 0.5 | |
| Trichomonas vaginalis | penicillin-binding protein, putative | 0.0634 | 0.1468 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0634 | 0.1468 | 1 |
| Brugia malayi | beta-lactamase | 0.0634 | 0.1468 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0634 | 0.1468 | 1 |
| Trichomonas vaginalis | D-aminoacylase, putative | 0.0634 | 0.1468 | 0.5 |
| Onchocerca volvulus | 0.0634 | 0.1468 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0634 | 0.1468 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0634 | 0.1468 | 1 |
| Onchocerca volvulus | 0.0634 | 0.1468 | 0.5 | |
| Brugia malayi | Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative | 0.0634 | 0.1468 | 1 |
| Trichomonas vaginalis | esterase, putative | 0.0634 | 0.1468 | 0.5 |
| Toxoplasma gondii | ABC1 family protein | 0.0634 | 0.1468 | 0.5 |
| Trichomonas vaginalis | penicillin-binding protein, putative | 0.0634 | 0.1468 | 0.5 |
| Echinococcus granulosus | tyrosyl DNA phosphodiesterase 1 | 0.008 | 0.0084 | 0.0571 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| Potency (binding) | = 0.1585 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 0.1995 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) | 7.0795 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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: CHEMBL2373594
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.