Detailed information for compound 1388527
Basic information
Technical information
- TDR Targets ID: 1388527
- Name: 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]- (furan-2-ylmethyl)amino]-N-(2-phenylethyl)ace tamide
- MW: 473.517 | Formula: C23H24FN3O5S
-
H donors: 2
H acceptors: 4
LogP: 2.41
Rotable bonds: 13
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(CN(C(=O)CNS(=O)(=O)c1ccc(cc1)F)Cc1ccco1)NCCc1ccccc1
- InChi: 1S/C23H24FN3O5S/c24-19-8-10-21(11-9-19)33(30,31)26-15-23(29)27(16-20-7-4-14-32-20)17-22(28)25-13-12-18-5-2-1-3-6-18/h1-11,14,26H,12-13,15-17H2,(H,25,28)
- InChiKey: HCGLTECIDHPCKI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(2-furylmethyl)amino]-N-(2-phenylethyl)acetamide
- 2-[[2-[(4-fluorophenyl)sulfonylamino]-1-oxoethyl]-(2-furylmethyl)amino]-N-(2-phenylethyl)acetamide
- 2-[2-[(4-fluorophenyl)sulfonylamino]ethanoyl-(furan-2-ylmethyl)amino]-N-(2-phenylethyl)ethanamide
- SMR000004767
- MLS000889219
- MLS000072217
- 2-(4-Fluoro-benzenesulfonylamino)-N-furan-2-ylmethyl-N-(phenethylcarbamoyl-methyl)-acetamide
- ASN 05456177
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RecQ helicase-like | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 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 |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.8998 | 0.5 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 1 | 1 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0024 | 1 | 1 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0381 | 0.0381 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.8998 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.8998 | 0.8998 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 1 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.8998 | 0.8998 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.8998 | 0.5 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 1 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 1 | 1 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.8998 | 0.8998 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 1 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 1 | 1 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 1 | 1 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 1 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.8998 | 0.8958 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0381 | 0.0381 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 1 | 1 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 1 | 1 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 1 | 1 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 1 | 1 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0381 | 0.0381 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.8998 | 0.8958 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.8998 | 1 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 1 | 1 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 1 | 1 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0381 | 0.0423 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.8998 | 0.5 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0381 | 0.00000000841 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.8998 | 0.8958 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.8998 | 0.8998 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | > 100 um | PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ] | ChEMBL. | No reference |
| Potency (functional) | 0.0003 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 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 Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | 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: CHEMBL1528227
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.