Detailed information for compound 1455378
Basic information
Technical information
- TDR Targets ID: 1455378
- Name: N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo ethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acet amide
- MW: 436.479 | Formula: C24H25FN4O3
-
H donors: 1
H acceptors: 3
LogP: 2.46
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Cn1c(C)cc2c(c1=O)cccc2)NCC(=O)N1CCN(CC1)c1ccccc1F
- InChi: 1S/C24H25FN4O3/c1-17-14-18-6-2-3-7-19(18)24(32)29(17)16-22(30)26-15-23(31)28-12-10-27(11-13-28)21-9-5-4-8-20(21)25/h2-9,14H,10-13,15-16H2,1H3,(H,26,30)
- InChiKey: UYMPWPHQGXTIIA-UHFFFAOYSA-N
Network
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Synonyms
- N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]-2-(3-methyl-1-oxo-2-isoquinolyl)acetamide
- N-[2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethyl]-2-(3-methyl-1-oxo-2-isoquinolyl)acetamide
- N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-keto-ethyl]-2-(1-keto-3-methyl-2-isoquinolyl)acetamide
- N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]-2-(3-methyl-1-oxo-isoquinolin-2-yl)ethanamide
- MLS000095013
- SMR000030564
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Plasmodium falciparum | steroid dehydrogenase, putative | hydroxyprostaglandin dehydrogenase 15-(NAD) | 266 aa | 216 aa | 22.2 % |
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.338 | 0.6812 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.1693 | 0.1693 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.4963 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.1693 | 0.3411 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.1693 | 0.3411 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 1 | 1 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.1693 | 0.3411 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4963 | 1 |
| Onchocerca volvulus | 0.0033 | 0.1693 | 0.5 | |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.338 | 0.6812 |
| Echinococcus granulosus | lamin | 0.0033 | 0.1693 | 0.3411 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.338 | 0.6812 |
| Brugia malayi | cytoplasmic intermediate filament protein | 0.0017 | 0.0567 | 0.0567 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.4963 | 0.4963 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4963 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.1693 | 0.1693 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.1693 | 0.1693 |
| Schistosoma mansoni | lamin | 0.0033 | 0.1693 | 0.3411 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.338 | 0.338 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.0439 | 0.0439 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.4963 | 0.4963 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.1649 | 0.1649 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.338 | 0.6812 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0394 | 0.0394 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.1693 | 0.1693 |
| Echinococcus granulosus | cytoplasmic intermediate filament protein | 0.0016 | 0.0439 | 0.0884 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.1693 | 0.1693 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.4963 | 0.4963 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.338 | 0.6812 |
| Echinococcus multilocularis | cytoplasmic intermediate filament protein | 0.0016 | 0.0439 | 0.0884 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.338 | 0.6812 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0567 | 0.0567 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.4963 | 0.4963 |
| Schistosoma mansoni | lamin | 0.0033 | 0.1693 | 0.3411 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.1693 | 0.3411 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.1693 | 0.3411 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4963 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.4963 | 0.4963 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0394 | 0.0394 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.1693 | 0.3411 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.4963 | 0.4963 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.338 | 0.338 |
| Onchocerca volvulus | 0.0033 | 0.1693 | 0.5 | |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4963 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.338 | 0.6812 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4963 | 1 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 1 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.4963 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.2387 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 |
| Potency (functional) | 3.1623 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.6891 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 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) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | 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: CHEMBL1608827
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.