Detailed information for compound 1427444
Basic information
Technical information
- TDR Targets ID: 1427444
- Name: 6-[4-[4-(5-chloro-2-methylphenyl)piperazine-1 -carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1, 3-benzoxazol-2-one
- MW: 533.04 | Formula: C25H29ClN4O5S
-
H donors: 0
H acceptors: 4
LogP: 3.01
Rotable bonds: 5
Rule of 5 violations (Lipinski): 2 - SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C
- InChi: 1S/C25H29ClN4O5S/c1-17-3-4-19(26)15-22(17)28-11-13-29(14-12-28)24(31)18-7-9-30(10-8-18)36(33,34)20-5-6-21-23(16-20)35-25(32)27(21)2/h3-6,15-16,18H,7-14H2,1-2H3
- InChiKey: MUDUKAUXNHEWSM-UHFFFAOYSA-N
Network
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Synonyms
- 6-[[4-[4-(5-chloro-2-methyl-phenyl)piperazine-1-carbonyl]-1-piperidyl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
- 6-[[4-[[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-oxomethyl]-1-piperidinyl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
- 6-[4-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]carbonylpiperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
- K906-2028
- NCGC00140730-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0027 | 0.0535 | 0.0535 |
| Schistosoma mansoni | tar DNA-binding protein | 0.021 | 1 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.016 | 0.5 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.016 | 0.016 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.016 | 0.016 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.016 | 0.2988 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.016 | 0.016 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0027 | 0.0535 | 0.172 |
| Echinococcus granulosus | GPCR family 2 | 0.0035 | 0.0931 | 0.0931 |
| Schistosoma mansoni | tar DNA-binding protein | 0.021 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.002 | 0.016 | 0.0514 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.3108 | 1 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.2762 | 0.8884 |
| Onchocerca volvulus | 0.002 | 0.016 | 0.5 | |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0111 | 0.4864 | 0.4864 |
| Loa Loa (eye worm) | RNA binding protein | 0.021 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.0027 | 0.0535 | 1 |
| Onchocerca volvulus | 0.002 | 0.016 | 0.5 | |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0027 | 0.0535 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.002 | 0.016 | 0.2988 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 0.3108 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.016 | 0.016 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.016 | 0.016 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.021 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Echinococcus multilocularis | tar DNA binding protein | 0.021 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0027 | 0.0535 | 0.172 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.016 | 0.016 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.016 | 0.016 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0076 | 0.3043 | 0.3043 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0027 | 0.0535 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.002 | 0.016 | 0.2988 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.3108 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.021 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.016 | 0.0514 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0111 | 0.4864 | 0.4864 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.016 | 0.016 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0035 | 0.0931 | 0.0931 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0035 | 0.0931 | 0.0931 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.016 | 0.016 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.016 | 0.016 |
| Leishmania major | cysteine peptidase A (CPA) | 0.002 | 0.016 | 0.0514 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0035 | 0.0931 | 0.0931 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.021 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.3108 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.016 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.0027 | 0.0535 | 0.172 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.3108 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.002 | 0.016 | 0.2988 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.016 | 0.0514 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.016 | 0.016 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0035 | 0.0931 | 0.0931 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.016 | 0.016 |
| Schistosoma mansoni | hypothetical protein | 0.0035 | 0.0931 | 0.0931 |
| Onchocerca volvulus | 0.002 | 0.016 | 0.5 | |
| Echinococcus granulosus | tar DNA binding protein | 0.021 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
| Onchocerca volvulus | 0.002 | 0.016 | 0.5 | |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.016 | 0.016 |
| Toxoplasma gondii | cathepsin CPL | 0.002 | 0.016 | 0.2988 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.3108 | 1 |
| Brugia malayi | hypothetical protein | 0.0027 | 0.0535 | 0.0535 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.016 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.016 | 0.016 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.016 | 0.016 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 0.4864 | 0.4864 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.016 | 0.0514 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0035 | 0.0931 | 0.0931 |
| Onchocerca volvulus | 0.002 | 0.016 | 0.5 | |
| Brugia malayi | hypothetical protein | 0.0018 | 0.003 | 0.003 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.016 | 0.0514 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.016 | 0.5 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.2253 | 0.7247 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.0931 | 0.0931 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.016 | 0.016 |
| Schistosoma mansoni | tar DNA-binding protein | 0.021 | 1 | 1 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.016 | 0.016 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.016 | 0.0514 |
| Schistosoma mansoni | hypothetical protein | 0.0035 | 0.0931 | 0.0931 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0017 | 0 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0111 | 0.4864 | 0.4864 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.016 | 0.5 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.016 | 0.016 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0035 | 0.0931 | 0.0931 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0035 | 0.0931 | 0.0931 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.016 | 0.2988 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.016 | 0.016 |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.016 | 0.5 |
| Onchocerca volvulus | 0.002 | 0.016 | 0.5 | |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.3108 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.016 | 0.016 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.0027 | 0.0535 | 1 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0035 | 0.0931 | 0.0931 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.016 | 0.016 |
| Schistosoma mansoni | hypothetical protein | 0.0076 | 0.3043 | 0.3043 |
| Loa Loa (eye worm) | TAR-binding protein | 0.021 | 1 | 1 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.016 | 0.016 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.016 | 0.016 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.016 | 0.016 |
| Leishmania major | hypothetical protein, conserved | 0.0027 | 0.0535 | 0.172 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0035 | 0.0931 | 0.0931 |
| Schistosoma mansoni | hypothetical protein | 0.0035 | 0.0931 | 0.0931 |
| Onchocerca volvulus | 0.002 | 0.016 | 0.5 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.021 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.021 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0076 | 0.3043 | 0.3043 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.016 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3108 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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: CHEMBL1554172
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.