Detailed information for compound 1307148
Basic information
Technical information
- TDR Targets ID: 1307148
- Name: 2-acetamido-3-(4-fluorophenyl)-N-[1-(3-nitrop yridin-2-yl)piperidin-4-yl]propanamide
- MW: 429.445 | Formula: C21H24FN5O4
-
H donors: 2
H acceptors: 5
LogP: 2.44
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CC(=O)NC(C(=O)NC1CCN(CC1)c1ncccc1[N+](=O)[O-])Cc1ccc(cc1)F
- InChi: 1S/C21H24FN5O4/c1-14(28)24-18(13-15-4-6-16(22)7-5-15)21(29)25-17-8-11-26(12-9-17)20-19(27(30)31)3-2-10-23-20/h2-7,10,17-18H,8-9,11-13H2,1H3,(H,24,28)(H,25,29)
- InChiKey: QIUXEISFJOAAMV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-acetamido-3-(4-fluorophenyl)-N-[1-(3-nitro-2-pyridyl)-4-piperidyl]propanamide
- 2-acetamido-3-(4-fluorophenyl)-N-[1-(3-nitro-2-pyridyl)-4-piperidinyl]propanamide
- 2-acetamido-3-(4-fluorophenyl)-N-[1-(3-nitro-2-pyridyl)-4-piperidyl]propionamide
- MLS000718370
- SMR000290638
- ASN 10814201
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | muscleblind-like splicing regulator 1 | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus granulosus | muscleblind protein | Get druggable targets OG5_132352 | All targets in OG5_132352 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132352 | All targets in OG5_132352 |
| Brugia malayi | Muscleblind-like protein | Get druggable targets OG5_132352 | All targets in OG5_132352 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132352 | All targets in OG5_132352 |
| Echinococcus multilocularis | muscleblind protein 1 | Get druggable targets OG5_132352 | All targets in OG5_132352 |
| Echinococcus multilocularis | muscleblind protein | Get druggable targets OG5_132352 | All targets in OG5_132352 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | choline:ethanolamine kinase | 0.0376 | 0.7756 | 0.7756 |
| Toxoplasma gondii | phosphotransferase enzyme family protein | 0.0376 | 0.7756 | 0.5 |
| Plasmodium falciparum | choline kinase | 0.0376 | 0.7756 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0433 | 1 | 1 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0433 | 1 | 1 |
| Loa Loa (eye worm) | choline/ethanolamine kinase | 0.0376 | 0.7756 | 0.7756 |
| Echinococcus granulosus | geminin | 0.0205 | 0.0959 | 0.0959 |
| Loa Loa (eye worm) | carboxylesterase | 0.0433 | 1 | 1 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0433 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0433 | 1 | 1 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0433 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0433 | 1 | 1 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.0959 | 0.0959 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0433 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0433 | 1 | 1 |
| Echinococcus multilocularis | choline:ethanolamine kinase | 0.0376 | 0.7756 | 0.7756 |
| Brugia malayi | Carboxylesterase family protein | 0.0433 | 1 | 1 |
| Brugia malayi | Choline/ethanolamine kinase family protein | 0.0376 | 0.7756 | 0.7756 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0433 | 1 | 1 |
| Plasmodium vivax | choline kinase, putative | 0.0376 | 0.7756 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.0433 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.2311 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.8199 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.8312 uM | PUBCHEM_BIOASSAY: qHTS of small molecules that selectively kill Giardia lamblia: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540272] | ChEMBL. | No reference |
| Potency (binding) | 15.8489 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Giardia lamblia |
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: CHEMBL1424492
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.