Detailed information for compound 1541055
Basic information
Technical information
- TDR Targets ID: 1541055
- Name: 1-(3,4-dihydroxyphenyl)-2-isoquinolin-2-ium-2 -ylethanone
- MW: 280.298 | Formula: C17H14NO3+
-
H donors: 2
H acceptors: 3
LogP: 3.03
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccc(c(c1)O)O)C[n+]1ccc2c(c1)cccc2
- InChi: 1S/C17H13NO3/c19-15-6-5-13(9-16(15)20)17(21)11-18-8-7-12-3-1-2-4-14(12)10-18/h1-10H,11H2,(H-,19,20,21)/p+1
- InChiKey: XGDIQJJIBITSKH-UHFFFAOYSA-O
Network
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Synonyms
- 1-(3,4-dihydroxyphenyl)-2-isoquinolin-2-ium-2-yl-ethanone
- 1-(3,4-dihydroxyphenyl)-2-(2-isoquinolin-2-iumyl)ethanone
- AIDS124872
- NCIOpen2_007373
- 1-(3,4-Dihydroxyphenyl)-2-(2.lambda.~5~-isoquinolin-2-yl)ethanone
- AIDS-124872
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed) kappa | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed) iota | 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 |
|---|---|---|---|---|
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Leishmania major | DNA polymerase kappa, putative,DNA polymerase IV, putative | 0.0049 | 0.3439 | 1 |
| Brugia malayi | polk-prov protein | 0.0045 | 0.2358 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0065 | 0.7835 | 0.7835 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.0073 | 1 | 0.5 |
| Schistosoma mansoni | rab geranylgeranyl transferase alpha subunit | 0.0041 | 0.1275 | 0.5 |
| Trypanosoma brucei | unspecified product | 0.0065 | 0.7835 | 0.7835 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0045 | 0.2358 | 0.2358 |
| Leishmania major | DNA polymerase kappa, putative | 0.0049 | 0.3439 | 1 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0045 | 0.2358 | 0.2358 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0049 | 0.3439 | 1 |
| Schistosoma mansoni | DNA polymerase eta | 0.0041 | 0.1275 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Giardia lamblia | DINP protein human, muc B family | 0.0049 | 0.3439 | 0.5 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0073 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0045 | 0.2358 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0073 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0073 | 1 | 0.5 |
| Schistosoma mansoni | terminal deoxycytidyl transferase | 0.0041 | 0.1275 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0041 | 0.1275 | 0.5 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0041 | 0.1275 | 0.1275 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0049 | 0.3439 | 0.3439 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Echinococcus multilocularis | dna polymerase kappa | 0.0073 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0073 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0073 | 1 | 1 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.0073 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.4125 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 2.2387 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] | 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: CHEMBL1906241
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.