Detailed information for compound 1417535
Basic information
Technical information
- TDR Targets ID: 1417535
- Name: [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[ 5-chloro-3-methyl-1-(phenylmethyl)pyrazol-4-y l]prop-2-enoate
- MW: 401.844 | Formula: C20H20ClN3O4
-
H donors: 0
H acceptors: 4
LogP: 2.84
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(/C=C/c1c(C)nn(c1Cl)Cc1ccccc1)OCC(=O)N1CCCC1=O
- InChi: 1S/C20H20ClN3O4/c1-14-16(20(21)24(22-14)12-15-6-3-2-4-7-15)9-10-19(27)28-13-18(26)23-11-5-8-17(23)25/h2-4,6-7,9-10H,5,8,11-13H2,1H3/b10-9+
- InChiKey: ALORMBMFWUPRMC-MDZDMXLPSA-N
Network
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Synonyms
- [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[5-chloro-3-methyl-1-(phenylmethyl)pyrazol-4-yl]prop-2-enoate
- 3-[5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolyl]prop-2-enoic acid [2-oxo-2-(2-oxo-1-pyrrolidinyl)ethyl] ester
- (E)-3-[5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolyl]prop-2-enoic acid [2-oxo-2-(2-oxo-1-pyrrolidinyl)ethyl] ester
- 3-[1-(benzyl)-5-chloro-3-methyl-pyrazol-4-yl]acrylic acid [2-keto-2-(2-ketopyrrolidin-1-yl)ethyl] ester
- (E)-3-[1-(benzyl)-5-chloro-3-methyl-pyrazol-4-yl]acrylic acid [2-keto-2-(2-ketopyrrolidin-1-yl)ethyl] ester
- MLS001003279
- SMR000344785
- ZINC02649417
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RAB9A, member RAS oncogene family | Starlite/ChEMBL | No references |
| Homo sapiens | Bloom syndrome, RecQ helicase-like | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | ras-related protein Rab-5B | RAB9A, member RAS oncogene family | 201 aa | 165 aa | 30.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.002 | 0.7335 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0026 | 1 | 1 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0011 | 0.2563 | 0.5 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0011 | 0.2563 | 0.2563 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0011 | 0.2563 | 0.3494 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0014 | 0.4101 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.7437 | 0.7437 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0011 | 0.2563 | 0.4422 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0014 | 0.4101 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0011 | 0.2563 | 0.2563 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0017 | 0.5899 | 0.5 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0011 | 0.2563 | 0.3494 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0017 | 0.5797 | 1 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0014 | 0.4101 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0011 | 0.2563 | 0.4422 |
| Loa Loa (eye worm) | RecQ helicase | 0.0026 | 1 | 1 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0014 | 0.4101 | 0.5 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0023 | 0.8462 | 1 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0026 | 1 | 1 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0026 | 1 | 1 |
| Treponema pallidum | ATP-dependent DNA helicase | 0.0005 | 0.0000000021557 | 0.5 |
| Echinococcus granulosus | bloom syndrome protein | 0.0026 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.7943 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] | ChEMBL. | No reference |
| Potency (functional) | 1.4716 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) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 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) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] | ChEMBL. | No reference |
| Potency (binding) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 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 |
| 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 |
|---|---|---|---|
| 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: CHEMBL1568730
Bibliographic References
No literature references available for this target.
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