Detailed information for compound 890883
Basic information
Technical information
- TDR Targets ID: 890883
- Name: 4-[[(E)-3-furan-2-yl-2-[(2-methoxybenzoyl)ami no]prop-2-enoyl]amino]benzoic acid
- MW: 406.388 | Formula: C22H18N2O6
-
H donors: 3
H acceptors: 4
LogP: 2.83
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccccc1C(=O)N/C(=C/c1ccco1)/C(=O)Nc1ccc(cc1)C(=O)O
- InChi: 1S/C22H18N2O6/c1-29-19-7-3-2-6-17(19)20(25)24-18(13-16-5-4-12-30-16)21(26)23-15-10-8-14(9-11-15)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)/b18-13+
- InChiKey: IABSIEFWRINYHB-QGOAFFKASA-N
Network
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Synonyms
- 4-[[(E)-3-(2-furyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid
- 4-[[(E)-3-(2-furyl)-2-[[(2-methoxyphenyl)-oxomethyl]amino]-1-oxoprop-2-enyl]amino]benzoic acid
- 4-[[(E)-3-(2-furyl)-2-[(2-methoxybenzoyl)amino]acryloyl]amino]benzoic acid
- 4-[[(E)-3-furan-2-yl-2-[(2-methoxyphenyl)carbonylamino]prop-2-enoyl]amino]benzoic acid
- 4-[3-Furan-2-yl-2-(2-methoxy-benzoylamino)-acryloylamino]-benzoic acid
- BAS 02081921
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed), eta | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed) iota | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed) kappa | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 1 | 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 | 0.0096 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0072 | 0.4699 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0052 | 0.0332 | 0.0037 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.9704 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0052 | 0.0332 | 0.0037 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0064 | 0.295 | 0.5 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.0096 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0064 | 0.295 | 0.2821 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0095 | 0.9704 | 0.9695 |
| Schistosoma mansoni | DNA polymerase eta | 0.0095 | 0.9704 | 1 |
| Echinococcus multilocularis | dna polymerase kappa | 0.0096 | 1 | 1 |
| Loa Loa (eye worm) | ImpB/MucB/SamB family protein | 0.0064 | 0.295 | 0.2821 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Toxoplasma gondii | ImpB/MucB/SamB family protein | 0.0051 | 0 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Leishmania major | DNA polymerase kappa, putative | 0.0072 | 0.4699 | 0.4843 |
| Giardia lamblia | DINP protein human, muc B family | 0.0072 | 0.4699 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0052 | 0.0332 | 0.0037 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0088 | 0.8251 | 0.8197 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0096 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Trypanosoma brucei | unspecified product | 0.0088 | 0.8251 | 0.8197 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0072 | 0.4699 | 0.4537 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Echinococcus multilocularis | dna polymerase eta | 0.0095 | 0.9704 | 0.958 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0095 | 0.9704 | 1 |
| Leishmania major | DNA polymerase eta, putative | 0.0095 | 0.9704 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0096 | 1 | 0.5 |
| Echinococcus granulosus | dna polymerase eta | 0.0095 | 0.9704 | 0.958 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0095 | 0.9704 | 0.9704 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0096 | 1 | 0.5 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.0096 | 1 | 0.5 |
| Leishmania major | DNA polymerase kappa, putative,DNA polymerase IV, putative | 0.0072 | 0.4699 | 0.4843 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0096 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0096 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 4.1475 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 5.0119 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.003 uM | PubChem BioAssay. qHTS for Inhibitors of Polymerase Kappa: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] | ChEMBL. | No reference |
| Potency (functional) | 53.5818 uM | PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] | ChEMBL. | No reference |
| Potency (functional) | 67.4555 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 125.8925 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | 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: CHEMBL1365159
- Search by Saint Jude
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.