Detailed information for compound 1434813
Basic information
Technical information
- TDR Targets ID: 1434813
- Name: N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4 -(methyl-phenylsulfonylamino)benzamide
- MW: 454.605 | Formula: C24H26N2O3S2
-
H donors: 1
H acceptors: 3
LogP: 4.41
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1cccc(c1)CSCCNC(=O)c1ccc(cc1)N(S(=O)(=O)c1ccccc1)C
- InChi: 1S/C24H26N2O3S2/c1-19-7-6-8-20(17-19)18-30-16-15-25-24(27)21-11-13-22(14-12-21)26(2)31(28,29)23-9-4-3-5-10-23/h3-14,17H,15-16,18H2,1-2H3,(H,25,27)
- InChiKey: HXSIZEOGQLCMAK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(methyl-phenylsulfonyl-amino)benzamide
- N-[2-[(3-methylphenyl)methylthio]ethyl]-4-(methyl-phenylsulfonylamino)benzamide
- N-[2-[(3-methylbenzyl)thio]ethyl]-4-(methyl-phenylsulfonyl-amino)benzamide
- N-{2-[(3-methylbenzyl)thio]ethyl}-4-[methyl(phenylsulfonyl)amino]benzamide
- SMR000196402
- ZINC02990823
- AH-487/40937177
- MLS000575168
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 9 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 2, subfamily D, polypeptide 6 | 497 aa | 425 aa | 32.0 % |
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Mycobacterium tuberculosis | Probable cytochrome P450 136 Cyp136 | cytochrome P450, family 2, subfamily C, polypeptide 9 | 490 aa | 441 aa | 21.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | conserved hypothetical protein | 0.0382 | 1 | 1 |
| Trypanosoma cruzi | monoglyceride lipase, putative | 0.0382 | 1 | 1 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0382 | 1 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0023 | 0 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0063 | 0.1132 | 0.5056 |
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.0382 | 1 | 1 |
| Toxoplasma gondii | hydrolase, alpha/beta fold family protein | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0382 | 1 | 1 |
| Leishmania major | monoglyceride lipase, putative | 0.0382 | 1 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0063 | 0.1132 | 0.5056 |
| Brugia malayi | Cytochrome P450 family protein | 0.0028 | 0.0144 | 0.0642 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0911 | 0.4069 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0911 | 0.4069 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0911 | 0.4069 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0382 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0911 | 0.4069 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0382 | 1 | 1 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0382 | 1 | 1 |
| Chlamydia trachomatis | acyltransferase family protein | 0.0023 | 0 | 0.5 |
| Mycobacterium leprae | POSSIBLE LYSOPHOSPHOLIPASE | 0.0382 | 1 | 0.5 |
| Schistosoma mansoni | fatty-acid amide hydrolase | 0.0103 | 0.2238 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0023 | 0 | 0.5 |
| Leishmania major | cytochrome p450-like protein | 0.0028 | 0.0144 | 0.0144 |
| Mycobacterium ulcerans | lysophospholipase | 0.0382 | 1 | 1 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0103 | 0.2238 | 1 |
| Toxoplasma gondii | phospholipase/carboxylesterase | 0.0023 | 0 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0911 | 0.4069 |
| Mycobacterium tuberculosis | Possible lysophospholipase | 0.0382 | 1 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0023 | 0 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0382 | 1 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0023 | 0 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0911 | 0.4069 |
| Toxoplasma gondii | peptidase S15, putative | 0.0023 | 0 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0028 | 0.0144 | 0.0642 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0103 | 0.2238 | 1 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0103 | 0.2238 | 1 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0103 | 0.2238 | 1 |
| Brugia malayi | amidase | 0.0103 | 0.2238 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0028 | 0.0144 | 0.0642 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0382 | 1 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0028 | 0.0144 | 0.0642 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0382 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0028 | 0.0144 | 0.0144 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.0911 | 0.4069 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0382 | 1 | 1 |
| Toxoplasma gondii | hydrolase, alpha/beta fold family protein | 0.0023 | 0 | 0.5 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0028 | 0.0144 | 0.0642 |
| Plasmodium falciparum | esterase, putative | 0.0382 | 1 | 1 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.0911 | 0.4069 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0382 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0028 | 0.0144 | 0.0144 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0028 | 0.0144 | 0.0144 |
| Toxoplasma gondii | phospholipase | 0.0023 | 0 | 0.5 |
| Giardia lamblia | Cgi67 serine protease precursor-like protein | 0.0023 | 0 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0911 | 0.4069 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0382 | 1 | 1 |
| Toxoplasma gondii | protein c14orf29, putative | 0.0023 | 0 | 0.5 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0028 | 0.0144 | 0.0144 |
| Schistosoma mansoni | amidase | 0.0103 | 0.2238 | 1 |
| Trichomonas vaginalis | valacyclovir hydrolase, putative | 0.0382 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0103 | 0.2238 | 1 |
| Toxoplasma gondii | esterase/lipase/thioesterase domain-containing protein | 0.0023 | 0 | 0.5 |
| Plasmodium vivax | PST-A protein | 0.0382 | 1 | 1 |
| Chlamydia trachomatis | hydrolase | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0382 | 1 | 1 |
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-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 0.562341325 uM | 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) | = 1.122018454 uM | 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) | = 3.981071706 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 |
| AC50 (functional) | = 3.981071706 uM | 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) | 100 uM | PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | 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 |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 33.8078 uM | PUBCHEM_BIOASSAY: qHTS for antagonists of the Thyroid Stimulation Hormone Receptor: Hit Validation in Parental Cell Line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (functional) | 151.0141 uM | PUBCHEM_BIOASSAY: qHTS for antagonists of the Thyroid Stimulation Hormone Receptor: Hit Validation in Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | 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: CHEMBL1575920
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.