Detailed information for compound 559836
Basic information
Technical information
- TDR Targets ID: 559836
- Name: 4-(2-aminoethyl)benzenesulfonyl fluoride
- MW: 203.234 | Formula: C8H10FNO2S
-
H donors: 1
H acceptors: 2
LogP: 1.02
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: NCCc1ccc(cc1)S(=O)(=O)F
- InChi: 1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
- InChiKey: MGSKVZWGBWPBTF-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-(2-azanylethyl)benzenesulfonyl fluoride
- 4-(2-aminoethyl)benzenesulfonylfluoride
- 34284-75-8
- AIDS-122624
- AIDS122624
- [4-(2-Aminoethyl)-benzenesulphonyl fluoride]
- 4-beta-Aminoethylbenzolsulfofluoride
- Benzenesulfonyl fluoride, 4-(2-aminoethyl)-
- Pefabloc
- AES
- Lopac-A-8456
- NCGC00015097-01
- Lopac0_000132
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | tumor protein p53 | Starlite/ChEMBL | No references |
| Homo sapiens | thyroid stimulating hormone receptor | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 1, subfamily A, polypeptide 2 | Starlite/ChEMBL | No references |
| Homo sapiens | arylsulfatase A | Starlite/ChEMBL | No references |
| Plasmodium falciparum | glyceraldehyde-3-phosphate dehydrogenase | Curated by TDR Targets | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | glyceraldehyde-3-phosphate dehydrogenase, putative | glyceraldehyde-3-phosphate dehydrogenase | 337 aa | 328 aa | 27.1 % |
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
| Mycobacterium ulcerans | arylsulfatase AtsD | arylsulfatase A | 509 aa | 439 aa | 25.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 15.84893192 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 39.81071706 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| LD50 (functional) | = 19.79 uM | Antimicrobial activity against Toxoplasma gondii RH tachyzoites assessed as inhibition of parasite invasion of african green monkey Vero cells pretreated for 1 hr before cell infection measured 24 to 48 hrs post infection | ChEMBL. | 20441162 |
| Potency (functional) | = 1.5849 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 9.5283 uM | PubChem BioAssay. qHTS screen for enhancers of Arylsulfatase A (ASA1): LOPAC Validation Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.081 uM | PUBCHEM_BIOASSAY: Validation screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493125, AID504467] | ChEMBL. | No reference |
| Potency (ADMET) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | 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:
| Affected Entity | Phenotypic quality | Occurs in | Occurs at | Evidence | Observed in | Targets |
|---|---|---|---|---|---|---|
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | in vitro (MI:0492) | inferred from specific protein inhibition (ECO:0000020) | Plasmodium falciparum | 2928 | |
| Annotator: | saralph@unimelb.edu.au | Comment: | 012/Mar/09 | References: | 16131754 16345073 | |
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
- Search by CAS
- ChEMBL: CHEMBL1096339
- PubChem: 1701
Bibliographic References
6 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.