Detailed information for compound 1441084
Basic information
Technical information
- TDR Targets ID: 1441084
- Name: N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)p henyl]-2-phenylacetamide
- MW: 376.836 | Formula: C22H17ClN2O2
-
H donors: 1
H acceptors: 2
LogP: 5.19
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Cc1ccccc1)Nc1ccc(c(c1)c1nc2c(o1)ccc(c2)C)Cl
- InChi: 1S/C22H17ClN2O2/c1-14-7-10-20-19(11-14)25-22(27-20)17-13-16(8-9-18(17)23)24-21(26)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,24,26)
- InChiKey: ISUJCQSOLFHMQB-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenyl-acetamide
- N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenyl-ethanamide
- Oprea1_175079
- NCGC00099561-01
- ZINC01167016
- Oprea1_851733
- EU-0044640
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | microtubule-associated protein tau | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma mansoni | microtubule-associated protein tau | Get druggable targets OG5_133504 | All targets in OG5_133504 |
| Echinococcus granulosus | microtubule associated protein 2 | Get druggable targets OG5_133504 | All targets in OG5_133504 |
| Echinococcus multilocularis | microtubule associated protein 2 | Get druggable targets OG5_133504 | All targets in OG5_133504 |
| Schistosoma japonicum | ko:K04380 microtubule-associated protein tau, putative | Get druggable targets OG5_133504 | All targets in OG5_133504 |
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | AGC family protein kinase | 0.0488 | 0.5729 | 0.5 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0833 | 1 | 0.5 |
| Trypanosoma brucei | eukaryotic translation initiation factor 2-alpha kinase 2 | 0.0488 | 0.5729 | 0.5 |
| Brugia malayi | Cytochrome P450 family protein | 0.0025 | 0 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0025 | 0 | 0.5 |
| Trypanosoma cruzi | Eukaryotic translation initiation factor 2-alpha kinase 2 | 0.0488 | 0.5729 | 1 |
| Trypanosoma cruzi | Eukaryotic translation initiation factor 2-alpha kinase 2 | 0.0488 | 0.5729 | 1 |
| Trichomonas vaginalis | STE family protein kinase | 0.0488 | 0.5729 | 0.5 |
| Plasmodium vivax | serine/threonine protein kinase, putative | 0.0488 | 0.5729 | 0.5 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0833 | 1 | 0.5 |
| Leishmania major | protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative | 0.0488 | 0.5729 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (functional) | = 83.6 uM | HepG2 CC50 (uM) Cytotoxicity | ChEMBL. | No reference |
| IC90 (functional) | < 0.1 ug ml-1 | Antituberculosis activity against Mycobacterium tuberculosis H37Rv | ChEMBL. | 21823589 |
| Inhibition (binding) | Compound was evaluated for the inhibition of human FECH at 10uM | MMV_PBOX. | No reference | |
| MIC (functional) | = 6.25 uM | AntiMycobacterium tuberculosis activity 1-week GAST/Fe MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 9.4 uM | AntiMycobacterium tuberculosis activity 2-week GAST/Fe MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 12.5 uM | AntiMycobacterium tuberculosis activity 1-week 7H9/DPPC/cholesterol/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 12.5 uM | AntiMycobacterium tuberculosis activity 2-week 7H9/DPPC/cholesterol/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 25 uM | AntiMycobacterium tuberculosis activity 1-week 7H9/cholesterol/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 25 uM | AntiMycobacterium tuberculosis activity 2-week Alamar Blue 7H9/ADC/Tw MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 25 uM | AntiMycobacterium tuberculosis activity 2-week 7H9/ADC/Tw MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 25 uM | AntiMycobacterium tuberculosis activity 1-week 7H9/ADC/Tw MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 25 uM | AntiMycobacterium tuberculosis activity 2-week Alamar Blue 7H9/cholesterol/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 25 uM | AntiMycobacterium tuberculosis activity 1-week 7H9/glucose/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | = 25 uM | AntiMycobacterium tuberculosis activity 2-week 7H9/glucose/BSA/Tx MIC (uM) | ChEMBL. | No reference |
| MIC (functional) | > 50 uM | AntiMycobacterium tuberculosis activity day 21 MIC99 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC99 (uM) | ChEMBL. | No reference |
| MIC90 (functional) | = 3.58 uM | AntiMycobacterium tuberculosis activity Replicating form: Average MIC90 (uM) | ChEMBL. | No reference |
| MIC90 (functional) | > 50 uM | AntiMycobacterium tuberculosis activity day 10 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC90 (uM) | ChEMBL. | No reference |
| MIC90 (functional) | > 50 uM | AntiMycobacterium tuberculosis activity day 21 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC90 (uM) | ChEMBL. | No reference |
| MIC90 (functional) | > 50 uM | AntiMycobacterium tuberculosis activity day 10 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC90 (uM) | ChEMBL. | No reference |
| MIC90 (functional) | > 100 uM | AntiMycobacterium tuberculosis activity Non-Replicating form: Average MIC90 (uM) | ChEMBL. | No reference |
| Potency (functional) | 0.5623 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) | = 2.8184 um | PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 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) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1607467
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.