Detailed information for compound 443035
Basic information
Technical information
- TDR Targets ID: 443035
- Name: N-[2-(4-chlorophenyl)ethyl]-2-(2-methyl-N-(4- methylphenyl)sulfonylanilino)acetamide
- MW: 456.985 | Formula: C24H25ClN2O3S
-
H donors: 1
H acceptors: 3
LogP: 5.29
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(CN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1C)NCCc1ccc(cc1)Cl
- InChi: 1S/C24H25ClN2O3S/c1-18-7-13-22(14-8-18)31(29,30)27(23-6-4-3-5-19(23)2)17-24(28)26-16-15-20-9-11-21(25)12-10-20/h3-14H,15-17H2,1-2H3,(H,26,28)
- InChiKey: DMKVKQGBIAMDHG-UHFFFAOYSA-N
Network
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Synonyms
- N-[2-(4-chlorophenyl)ethyl]-2-[2-methyl-N-(p-tolylsulfonyl)anilino]acetamide
- N-[2-(4-chlorophenyl)ethyl]-2-[(2-methylphenyl)-(4-methylphenyl)sulfonyl-amino]ethanamide
- N-[2-(4-chlorophenyl)ethyl]-2-(2-methyl-N-tosyl-anilino)acetamide
- N-[2-(4-chlorophenyl)ethyl]-2-[(2-methylphenyl)-(4-methylphenyl)sulfonylamino]acetamide
- N-[2-(4-chlorophenyl)ethyl]-2-[(2-methylphenyl)-(4-methylphenyl)sulfonyl-amino]acetamide
- A1804/0076232
- EU-0018325
- NCGC00102582-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | prostaglandin E receptor 1 (subtype EP1), 42kDa | Starlite/ChEMBL | References |
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | galactosylceramidase | No references | |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | FAD binding domain containing protein | 0.0051 | 0.2426 | 0.2426 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0041 | 0.0025 | 0.5 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0083 | 1 | 1 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0083 | 1 | 0.5 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0042 | 0.0175 | 0.0175 |
| Brugia malayi | FAD binding domain containing protein | 0.0083 | 1 | 1 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0051 | 0.2426 | 0.2426 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.4536 | 0.4536 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0074 | 0.7749 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0083 | 1 | 0.5 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0083 | 1 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0083 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0083 | 1 | 1 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0083 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0083 | 1 | 0.5 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0083 | 1 | 0.5 |
| Schistosoma mansoni | diflavin oxidoreductase | 0.0041 | 0.0025 | 0.0025 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0083 | 1 | 0.5 |
| Leishmania major | p450 reductase, putative | 0.0083 | 1 | 1 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0083 | 1 | 1 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0083 | 1 | 1 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0083 | 1 | 0.5 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0083 | 1 | 1 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0041 | 0.0025 | 0.5 |
| Giardia lamblia | Hypothetical protein | 0.0074 | 0.7749 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.4536 | 0.4536 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0083 | 1 | 0.5 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0083 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.4536 | 0.4536 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0083 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.4536 | 0.4536 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0083 | 1 | 0.5 |
| Chlamydia trachomatis | sulfite reductase | 0.0051 | 0.2426 | 0.5 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0083 | 1 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0051 | 0.2426 | 0.2426 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0083 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = -6.6 | Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane | ChEMBL. | 17574410 |
| Ki (functional) | = -6.18 | Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay | ChEMBL. | 17236765 |
| Log IC50 (binding) | = 6.6 | Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane | ChEMBL. | 17574410 |
| Log Ki (functional) | = 6.18 | Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay | ChEMBL. | 17236765 |
| Potency (functional) | 0.0891 uM | PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.8913 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 25.929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (binding) | = 28.1838 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) | 35.4813 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] | 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: CHEMBL231699
- PubChem: 3508209
Bibliographic References
2 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.