Detailed information for compound 1435170
Basic information
Technical information
- TDR Targets ID: 1435170
- Name: 3-(acetyloxymethyl)-7-[3-[4-bromo-5-cycloprop yl-3-(trifluoromethyl)pyrazol-1-yl]propanoyla mino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-e ne-2-carboxylic acid
- MW: 581.36 | Formula: C20H20BrF3N4O6S
-
H donors: 2
H acceptors: 6
LogP: 0.73
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(NC1C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C)CCn1nc(c(c1C1CC1)Br)C(F)(F)F
- InChi: 1S/C20H20BrF3N4O6S/c1-8(29)34-6-10-7-35-18-13(17(31)28(18)15(10)19(32)33)25-11(30)4-5-27-14(9-2-3-9)12(21)16(26-27)20(22,23)24/h9,13,18H,2-7H2,1H3,(H,25,30)(H,32,33)
- InChiKey: NUOQPJBWTMYGPF-UHFFFAOYSA-N
Network
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Synonyms
- 3-(acetoxymethyl)-7-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- 3-(acetoxymethyl)-7-[[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1-pyrazolyl]-1-oxopropyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- 3-(acetoxymethyl)-7-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- SMR000314466
- 3-[(acetyloxy)methyl]-7-({3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- MLS000673225
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
| Homo sapiens | polo-like kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | perilipin 1 | Starlite/ChEMBL | No references |
| Homo sapiens | hepatocyte nuclear factor 4, alpha | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Cytochrome P450 family protein | 0.0081 | 0.1627 | 0.1627 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0142 | 0.4116 | 0.1614 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0081 | 0.1627 | 0.1627 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.2983 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0058 | 0.0675 | 0.0675 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0779 | 0.0779 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 0.2983 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0081 | 0.1627 | 0.1627 |
| Schistosoma mansoni | kinase | 0.0058 | 0.0688 | 0.1787 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0142 | 0.4116 | 0.4116 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 1 | 1 |
| Giardia lamblia | Kinase, PLK | 0.0114 | 0.2983 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0081 | 0.1627 | 0.1627 |
| Trypanosoma brucei | polo-like protein kinase | 0.0114 | 0.2983 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.2983 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0779 | 0.0779 |
| Leishmania major | protein kinase, putative,polo-like protein kinase, putative | 0.0114 | 0.2983 | 1 |
| Onchocerca volvulus | Serine\/threonine kinase homolog | 0.0114 | 0.2983 | 1 |
| Brugia malayi | serine/threonine-protein kinase plk-2 | 0.0114 | 0.2983 | 0.2983 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.2983 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0142 | 0.4116 | 0.1614 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0058 | 0.0699 | 0.0699 |
| Loa Loa (eye worm) | PLK/PLK1 protein kinase | 0.0114 | 0.2983 | 0.2983 |
| Schistosoma mansoni | hepatocyte nuclear factor 4-alpha (hnf-4-alpha) | 0.0135 | 0.3852 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0081 | 0.1627 | 0.1627 |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.0699 | 0.1815 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0779 | 0.0779 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0142 | 0.4116 | 0.4116 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.0699 | 0.1815 |
| Entamoeba histolytica | serine/threonine protein kinase, putative | 0.0114 | 0.2983 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.2983 | 1 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.2983 | 1 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 0.2983 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 1 | 1 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0081 | 0.1627 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0114 | 0.2983 | 0.7744 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0779 | 0.0779 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.2983 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.2983 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 8.149 uM | PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 17.673 uM | PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 54.78 uM | PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742] | ChEMBL. | No reference |
| Potency (functional) | = 2.8184 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.8876 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 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) | 29.0929 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 (binding) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 37.933 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 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: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Potency (functional) | 63.0957 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 84.9214 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | 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: CHEMBL1582895
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.