Detailed information for compound 1364462
Basic information
Technical information
- TDR Targets ID: 1364462
- Name: SMR000377190
- MW: 305.756 | Formula: C16H16ClNO3
-
H donors: 1
H acceptors: 2
LogP: 3.47
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1cccc(c1)COC(=O)c1[nH]c(c(c1C)C(=O)C)C
- InChi: 1S/C16H16ClNO3/c1-9-14(11(3)19)10(2)18-15(9)16(20)21-8-12-5-4-6-13(17)7-12/h4-7,18H,8H2,1-3H3
- InChiKey: NRZGWOGJZHZWSZ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- T5274837
- ZINC02627134
- MLS000772510
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Sus scrofa | Calpain 2 | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | huntingtin | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | parathyroid hormone 1 receptor | 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 | calpain (C02 family) | Calpain 2 | 324 aa | 318 aa | 24.2 % |
| Echinococcus granulosus | calpain A | Calpain 2 | 324 aa | 297 aa | 27.6 % |
| Plasmodium vivax | hypothetical protein, conserved | Calpain 2 | 324 aa | 277 aa | 19.9 % |
| Schistosoma mansoni | calpain C (C02 family) | Calpain 2 | 324 aa | 319 aa | 27.3 % |
| Schistosoma japonicum | Calpain-9, putative | Calpain 2 | 324 aa | 275 aa | 27.6 % |
| Echinococcus multilocularis | hypothetical protein | Calpain 2 | 324 aa | 297 aa | 27.9 % |
| Echinococcus granulosus | calpain | Calpain 2 | 324 aa | 322 aa | 31.7 % |
| Echinococcus multilocularis | calpain | Calpain 2 | 324 aa | 320 aa | 31.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1072 | 0.5 |
| Onchocerca volvulus | Huntingtin homolog | 0.0148 | 0.7782 | 0.7299 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.7782 | 0.7557 |
| Echinococcus multilocularis | calpain A | 0.0082 | 0.3533 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.2148 | 0.1348 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 1 | 1 |
| Schistosoma mansoni | family C2 unassigned peptidase (C02 family) | 0.0078 | 0.3278 | 0.9278 |
| Brugia malayi | hypothetical protein | 0.0148 | 0.7782 | 0.7557 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.3194 | 0.8625 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3194 | 0.9042 |
| Echinococcus multilocularis | family C2 unassigned peptidase (C02 family) | 0.0082 | 0.3533 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3194 | 0.2501 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.1072 | 0.3034 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3194 | 0.2501 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3194 | 0.9042 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1072 | 0.5 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3194 | 0.2501 |
| Loa Loa (eye worm) | calpain family protein 1 | 0.0078 | 0.3278 | 0.2593 |
| Loa Loa (eye worm) | hypothetical protein | 0.0078 | 0.3278 | 0.2593 |
| Echinococcus granulosus | calpain A | 0.0082 | 0.3533 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1072 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.3194 | 0.8625 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3194 | 0.9042 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1072 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3194 | 0.2501 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3194 | 0.2501 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3194 | 0.9042 |
| Schistosoma mansoni | family C2 unassigned peptidase (C02 family) | 0.0082 | 0.3533 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.2148 | 0.1348 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.1072 | 0.3034 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.7782 | 0.7557 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.2148 | 0.1348 |
| Loa Loa (eye worm) | hypothetical protein | 0.0078 | 0.3278 | 0.2593 |
| Echinococcus multilocularis | calpain family protein 1, d | 0.0055 | 0.1791 | 0.2922 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3194 | 0.9042 |
| Brugia malayi | calpain family protein 1 | 0.0078 | 0.3278 | 0.2593 |
| Onchocerca volvulus | Huntingtin homolog | 0.0148 | 0.7782 | 0.7299 |
| Schistosoma mansoni | family C2 unassigned peptidase (C02 family) | 0.0082 | 0.3533 | 1 |
| Loa Loa (eye worm) | calpain family protein 1 | 0.0055 | 0.1791 | 0.0955 |
| Onchocerca volvulus | 0.0182 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.1791 | 0.0955 |
| Echinococcus granulosus | family C2 unassigned peptidase C02 family | 0.0082 | 0.3533 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.2148 | 0.1348 |
| Brugia malayi | calpain family protein 1 | 0.0078 | 0.3278 | 0.2593 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.1791 | 0.0955 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.0925 | 0.2617 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3194 | 0.2501 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.1072 | 0.0162 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 7.746384737 um | PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)] | ChEMBL. | No reference |
| Potency (functional) | 3.1623 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.1995 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | 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) | 44.6684 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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
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: CHEMBL1497753
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.