Detailed information for compound 43340
Basic information
Technical information
- TDR Targets ID: 43340
- Name: 4-(2-oxopyrrolidin-1-yl)benzoic acid
- MW: 205.21 | Formula: C11H11NO3
-
H donors: 1
H acceptors: 3
LogP: 0.87
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1CCCN1c1ccc(cc1)C(=O)O
- InChi: 1S/C11H11NO3/c13-10-2-1-7-12(10)9-5-3-8(4-6-9)11(14)15/h3-6H,1-2,7H2,(H,14,15)
- InChiKey: YDKWTEYRNMUJKC-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-(2-oxo-1-pyrrolidinyl)benzoic acid
- 4-(2-ketopyrrolidino)benzoic acid
- 4-(2-ketopyrrolidin-1-yl)benzoic acid
- Enamine_005000
- EU-0095900
- MLS000060543
- SMR000062449
- SBB015087
- IDI1_007587
- Oprea1_557094
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed), eta | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0038 | 0.4775 | 0.4775 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.0023 | 0 | 0.5 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0023 | 0 | 0.5 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 0 | 0.5 |
| Leishmania major | DNA polymerase eta, putative | 0.0038 | 0.4775 | 0.4775 |
| Echinococcus granulosus | dna polymerase eta | 0.0054 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0 | 0.5 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0054 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Leishmania major | DNA polymerase eta, putative | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0054 | 1 | 1 |
| Toxoplasma gondii | ImpB/MucB/SamB family protein | 0.0038 | 0.4775 | 0.5 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.0023 | 0 | 0.5 |
| Echinococcus multilocularis | dna polymerase eta | 0.0054 | 1 | 1 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0023 | 0 | 0.5 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0023 | 0 | 0.5 |
| Schistosoma mansoni | DNA polymerase eta | 0.0054 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Diet (functional) | ND 0 % | In vivo Sterol lowering activity at dose as 0.10 % of the diet;ND means no data. | ChEMBL. | 6604818 |
| Diet (functional) | ND 0 % | In vivo Sterol lowering activity at dose as 0.03 % of the diet;ND means no data. | ChEMBL. | 6604818 |
| Diet (functional) | ND 0 % | In vivo Sterol lowering activity at dose as 0.01 % of the diet;ND means no data. | ChEMBL. | 6604818 |
| Diet (functional) | ND 0 % | In vivo Triglyceride lowering activity at dose as 0.10 % of the diet;ND means no data. | ChEMBL. | 6604818 |
| Diet (functional) | ND 0 % | In vivo Triglyceride lowering activity at dose as 0.03 % of the diet;ND means no data. | ChEMBL. | 6604818 |
| Diet (functional) | ND 0 % | In vivo Triglyceride lowering activity at dose as 0.01 % of the diet;ND means no data. | ChEMBL. | 6604818 |
| Inhibition (binding) | = 0 % | In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase | ChEMBL. | 6604818 |
| Inhibition (binding) | = 0 % | In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase | ChEMBL. | 6604818 |
| Potency (functional) | 0.5802 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 3.5481 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.7157 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| Homo sapiens | ChEMBL23 |
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: CHEMBL33441
- PubChem: 773130
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.