Detailed information for compound 329885
Basic information
Technical information
- TDR Targets ID: 329885
- Name: butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5- (2-methylpropyl)thiophen-2-yl]sulfonylcarbama te
- MW: 475.624 | Formula: C23H29N3O4S2
-
H donors: 1
H acceptors: 4
LogP: 5.28
Rotable bonds: 12
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(cc1c1ccc(cc1)Cn1cncc1)CC(C)C
- InChi: 1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
- InChiKey: XTEOJPUYZWEXFI-UHFFFAOYSA-N
Network
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Synonyms
- butyl N-[[3-[4-(imidazol-1-ylmethyl)phenyl]-5-isobutyl-2-thienyl]sulfonyl]carbamate
- N-[[3-[4-(1-imidazolylmethyl)phenyl]-5-isobutyl-2-thienyl]sulfonyl]carbamic acid butyl ester
- N-[[3-[4-(imidazol-1-ylmethyl)phenyl]-5-isobutyl-2-thienyl]sulfonyl]carbamic acid butyl ester
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Sus scrofa | Type-1 angiotensin II receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Angiotensin II receptor (AT-1) type-1 | Starlite/ChEMBL | References |
| Homo sapiens | angiotensin II receptor, type 1 | Starlite/ChEMBL | References |
| Sus scrofa | Angiotensin type II receptor | Starlite/ChEMBL | References |
| Homo sapiens | angiotensin II receptor, type 2 | Starlite/ChEMBL | References |
| Rattus norvegicus | Type-1A angiotensin II receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0713 | 0.9524 | 0.977 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0034 | 0 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0034 | 0 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.0729 | 0.9749 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0034 | 0 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0034 | 0 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0034 | 0 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0034 | 0 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0034 | 0 | 0.5 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0034 | 0 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0034 | 0 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0034 | 0 | 0.5 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0729 | 0.9749 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0034 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 0.03 mg hr-1 kg-1 | Compound was tested for its ability to rise duodenal alkaline secretion in rats was determined | ChEMBL. | 15537354 |
| Activity (functional) | > 1 nM | Concentration of compound required to induce neurite outgrowth in mouse neuroblastoma and rat glioma hybrid NG 108-15 cells was determined | ChEMBL. | 15537354 |
| Activity (functional) | = 1 uM | Concentration of compound required to induce cell death of mouse neuroblastoma and rat glioma hybrid NG 108-15 cells was determined | ChEMBL. | 15537354 |
| Activity (functional) | = 100 uM | Concentration of compound required to stimulate secretion of duodenal alkaline secretion in rats when administered intraluminally was determined | ChEMBL. | 15537354 |
| Bioavailabiility (ADMET) | < 30 % | Bioavailability of the compound after oral administration in rat was determined; range is 20-30 | ChEMBL. | 15537354 |
| Inhibition (ADMET) | = 37 % | Inhibition of human recombinant CYP2C19 at 10 uM by spectrofluorimetry | ChEMBL. | 20493713 |
| Inhibition (ADMET) | = 40 % | Inhibition of human recombinant CYP2B6 at 10 uM by spectrofluorimetry | ChEMBL. | 20493713 |
| Inhibition (ADMET) | = 63 % | Inhibition of human recombinant CYP1A2 at 10 uM by spectrofluorimetry | ChEMBL. | 20493713 |
| Inhibition (ADMET) | = 82 % | Inhibition of human recombinant CYP3A4 at 10 uM by spectrofluorimetry | ChEMBL. | 20493713 |
| Inhibition (ADMET) | = 82 % | Inhibition of CYP3A4 at 10 uM | ChEMBL. | 20493713 |
| Inhibition (ADMET) | = 94 % | Inhibition of human recombinant CYP2C9 at 10 uM by spectrofluorimetry | ChEMBL. | 20493713 |
| Inhibition (ADMET) | = 94 % | Inhibition of CYP2C9 at 10 uM | ChEMBL. | 20493713 |
| Ki (binding) | = 0.4 nM | Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor | ChEMBL. | 15537354 |
| Ki (binding) | = 0.4 nM | Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor | ChEMBL. | 15537354 |
| Ki (binding) | = 0.4 nM | Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane | ChEMBL. | 18599297 |
| Ki (binding) | = 0.4 nM | Binding affinity to AT2 receptor | ChEMBL. | 20493713 |
| Ki (binding) | = 0.4 nM | Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting | ChEMBL. | 20493713 |
| Ki (binding) | = 0.4 nM | Binding affinity to pig AT2 receptor | ChEMBL. | 24388688 |
| Ki (binding) | = 0.4 nM | Binding affinity to AT2 receptor (unknown origin) | ChEMBL. | 25313325 |
| Ki (binding) | = 0.4 nM | Binding affinity to type-2 angiotensin-2 receptor (unknown origin) | ChEMBL. | 26810314 |
| Ki (binding) | = 9.8 nM | Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells | ChEMBL. | 24388688 |
| Ki (binding) | > 10000 nM | Displacement of [125I]-Ang II from rat liver membrane angiotensin II type 1 (AT1) receptor | ChEMBL. | 15537354 |
| Ki (binding) | > 10000 nM | Displacement of [125I]-Ang II from rat liver membrane angiotensin II type 1 (AT1) receptor | ChEMBL. | 15537354 |
| Ki (binding) | > 10000 nM | Displacement of [125]Ang2 from AT1 receptor in rat liver membrane | ChEMBL. | 18599297 |
| Ki (binding) | > 10000 nM | Binding affinity to AT1 receptor | ChEMBL. | 20493713 |
| Ki (binding) | > 10000 nM | Binding affinity to AT1 receptor (unknown origin) | ChEMBL. | 24388688 |
| Ki (binding) | > 10000 nM | Binding affinity to AT1 receptor (unknown origin) | ChEMBL. | 25313325 |
| Ki (binding) | > 10000 nM | Displacement of [125I]-Ang II from AT1 receptor in rat liver membranes after 2 hrs by gamma-counting method | ChEMBL. | 25699147 |
| Ratio (binding) | > 25000 | Relative binding affinity for angiotensin II type 1 (AT1) and angiotensin II type 2 (AT2) receptors | ChEMBL. | 15537354 |
| T1/2 (ADMET) | = 4 hr | Half life of the compound after oral administration in rat was determined | ChEMBL. | 15537354 |
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: CHEMBL189568
- PubChem: 9804984
Bibliographic References
5 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.