Detailed information for compound 1594002
Basic information
Technical information
- TDR Targets ID: 1594002
- Name: 4-[[(3E)-3-[(4-methoxyphenyl)methylidene]-2-o xocyclopentyl]methylamino]benzenesulfonamide
- MW: 386.465 | Formula: C20H22N2O4S
-
H donors: 2
H acceptors: 3
LogP: 2.71
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)/C=C/1\CCC(C1=O)CNc1ccc(cc1)S(=O)(=O)N
- InChi: 1S/C20H22N2O4S/c1-26-18-8-2-14(3-9-18)12-15-4-5-16(20(15)23)13-22-17-6-10-19(11-7-17)27(21,24)25/h2-3,6-12,16,22H,4-5,13H2,1H3,(H2,21,24,25)/b15-12+
- InChiKey: IPSNMSUXQQGRPK-NTCAYCPXSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-[[3-[(4-methoxyphenyl)methylidene]-2-oxocyclopentyl]methylamino]benzenesulfonamide
- 4-[[(3E)-3-[(4-methoxyphenyl)methylene]-2-oxo-cyclopentyl]methylamino]benzenesulfonamide
- 4-[[3-[(4-methoxyphenyl)methylene]-2-oxo-cyclopentyl]methylamino]benzenesulfonamide
- 4-[[(3E)-3-[(4-methoxyphenyl)methylene]-2-oxocyclopentyl]methylamino]benzenesulfonamide
- 4-[[3-[(4-methoxyphenyl)methylene]-2-oxocyclopentyl]methylamino]benzenesulfonamide
- 4-[[(3E)-2-keto-3-(4-methoxybenzylidene)cyclopentyl]methylamino]benzenesulfonamide
- 4-[[2-keto-3-(4-methoxybenzylidene)cyclopentyl]methylamino]benzenesulfonamide
- 4-[[3-[(4-methoxyphenyl)methylidene]-2-oxo-cyclopentyl]methylamino]benzenesulfonamide
- 4-[[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-cyclopentyl]methylamino]benzenesulfonamide
- NCI60_021364
- NSC661236
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | fli-1 protein | 0.0256 | 0.3456 | 0.3456 |
| Brugia malayi | Fli-1 protein | 0.0256 | 0.3456 | 0.3456 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0391 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0391 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0206 | 0.1071 | 0.1071 |
| Brugia malayi | hypothetical protein | 0.0206 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0206 | 0.1071 | 0.1071 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0206 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0391 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0391 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0391 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0391 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0391 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0206 | 0.1071 | 0.1071 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0391 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0391 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0391 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0391 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0391 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0391 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0206 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0206 | 0.1071 | 0.1071 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0391 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0206 | 0.1071 | 0.1071 |
| Schistosoma mansoni | ets-related | 0.0256 | 0.3456 | 0.3456 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0206 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0391 | 1 | 1 |
| Onchocerca volvulus | 0.0391 | 1 | 1 | |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0206 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0391 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0391 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0391 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 1 | 1 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0206 | 0.1071 | 0.1071 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0391 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0391 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0206 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0391 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0391 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0391 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0391 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0391 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0206 | 0.1071 | 0.1071 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0391 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0391 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0391 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0391 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0206 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0206 | 0.1071 | 0.1071 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0391 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0391 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0391 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0391 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -5.668 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.243 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.069 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.73 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.706 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.637 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.59 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.557 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.269 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (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: CHEMBL1982230
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.