Detailed information for compound 1238345
Basic information
Technical information
- TDR Targets ID: 1238345
- Name: [3-amino-5-[(4-fluorophenyl)amino]-4-(4-metho xyphenyl)sulfonylthiophen-2-yl]-(2,4-dimethyl phenyl)methanone
- MW: 510.6 | Formula: C26H23FN2O4S2
-
H donors: 2
H acceptors: 3
LogP: 7.17
Rotable bonds: 7
Rule of 5 violations (Lipinski): 2 - SMILES: COc1ccc(cc1)S(=O)(=O)c1c(Nc2ccc(cc2)F)sc(c1N)C(=O)c1ccc(cc1C)C
- InChi: 1S/C26H23FN2O4S2/c1-15-4-13-21(16(2)14-15)23(30)24-22(28)25(26(34-24)29-18-7-5-17(27)6-8-18)35(31,32)20-11-9-19(33-3)10-12-20/h4-14,29H,28H2,1-3H3
- InChiKey: MZNBBJLZZHDWQO-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [3-amino-5-[(4-fluorophenyl)amino]-4-(4-methoxyphenyl)sulfonyl-2-thienyl]-(2,4-dimethylphenyl)methanone
- [3-amino-5-[(4-fluorophenyl)amino]-4-(4-methoxyphenyl)sulfonyl-thiophen-2-yl]-(2,4-dimethylphenyl)methanone
- G613-0239
- NCGC00132224-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | bromodomain adjacent to zinc finger domain, 2B | 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 |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.2068 | 0.2548 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.1777 | 1 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0219 | 0.0219 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.0379 | 0.0221 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.0379 | 0.0408 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.0379 | 0.0301 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.3242 | 0.3242 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.0379 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.2068 | 0.2068 |
| Schistosoma mansoni | methyl-cpg binding protein mbd | 0.0021 | 0.043 | 0.0366 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.1777 | 0.2043 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0379 | 0.0379 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0219 | 0.0236 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.0379 | 0.0221 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.043 | 0.0463 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.0379 | 0.0298 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.2068 | 0.2225 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.815 | 1 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.0379 | 0.0298 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.4342 | 0.4672 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.815 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2068 | 0.2432 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0379 | 0.0379 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.0379 | 0.0408 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.1777 | 0.2043 |
| Onchocerca volvulus | 0.0033 | 0.2068 | 1 | |
| Loa Loa (eye worm) | bromodomain containing protein | 0.0021 | 0.0532 | 0.0572 |
| Leishmania major | cysteine peptidase A (CPA) | 0.002 | 0.0379 | 0.0298 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.0379 | 0.0298 |
| Echinococcus granulosus | fetal alzheimer antigen falz | 0.0027 | 0.1337 | 0.1541 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.2068 | 0.2225 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 0.815 | 1 |
| Echinococcus multilocularis | methyl CpG binding domain protein 2 | 0.0021 | 0.043 | 0.0291 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.1777 | 0.1912 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.2068 | 0.2548 |
| Schistosoma mansoni | hypothetical protein | 0.0025 | 0.1022 | 0.1112 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Echinococcus granulosus | methyl CpG binding domain protein 2 | 0.0021 | 0.043 | 0.0291 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0072 | 0.7474 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0379 | 0.0379 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.2068 | 0.2225 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.2068 | 0.2068 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.5847 | 0.5847 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.5895 | 0.7185 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.0379 | 0.0408 |
| Schistosoma mansoni | methyl-cpg binding protein mbd | 0.0021 | 0.043 | 0.0366 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.0379 | 0.0298 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.0379 | 0.0221 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0219 | 0.0099 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0027 | 0.1337 | 0.151 |
| Onchocerca volvulus | 0.0033 | 0.2068 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0219 | 0.0099 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.2068 | 0.2548 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.0379 | 0.0408 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.815 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.1777 | 0.2043 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.815 | 1 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0072 | 0.7474 | 1 |
| Brugia malayi | hypothetical protein | 0.003 | 0.1777 | 0.1777 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.3242 | 0.3914 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.9294 | 1 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.0379 | 0.0221 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.0379 | 0.0301 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.0379 | 0.0221 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.2068 | 0.2548 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Schistosoma mansoni | bromodomain containing protein | 0.0076 | 0.8065 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.0379 | 0.0221 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.2068 | 0.2548 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.3951 | 0.4251 |
| Brugia malayi | PHD-finger family protein | 0.003 | 0.1728 | 0.1728 |
| Echinococcus granulosus | zinc finger protein | 0.0024 | 0.0847 | 0.0866 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.1777 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.0379 | 0.0221 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0219 | 0.0099 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.0379 | 0.0298 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3548 | 0.4589 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.0379 | 0.0221 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.5847 | 0.6291 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.0379 | 0.0379 |
| Echinococcus multilocularis | zinc finger protein | 0.0024 | 0.0847 | 0.0866 |
| Echinococcus multilocularis | fetal alzheimer antigen, falz | 0.0027 | 0.1337 | 0.1541 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Loa Loa (eye worm) | PHD-finger family protein | 0.0025 | 0.1022 | 0.1099 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.1777 | 0.2043 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.002 | 0.0379 | 0.0298 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.0379 | 0.0408 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.2068 | 0.2432 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.4657 | 0.5011 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0219 | 0.0219 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.0379 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.1777 | 1 |
| Echinococcus granulosus | histone lysine methyltransferase setb | 0.0021 | 0.043 | 0.0291 |
| Schistosoma mansoni | histone-lysine n-methyltransferase setb1 | 0.0021 | 0.043 | 0.0366 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.1777 | 1 |
| Schistosoma mansoni | histone-lysine n-methyltransferase setb1 | 0.0021 | 0.043 | 0.0366 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3548 | 0.4589 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2068 | 0.2432 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0379 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.3242 | 0.3488 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.815 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.0379 | 0.0221 |
| Brugia malayi | Bromodomain containing protein | 0.0046 | 0.3939 | 0.3939 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0219 | 0.0236 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.0379 | 0.0408 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0379 | 0.0379 |
| Brugia malayi | hypothetical protein | 0.002 | 0.0302 | 0.0302 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.0379 | 0.5 |
| Schistosoma mansoni | zinc finger protein | 0.0024 | 0.0847 | 0.0891 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0379 | 0.0379 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.815 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.1986 | 0.2137 |
| Echinococcus granulosus | lamin | 0.0033 | 0.2068 | 0.2548 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0219 | 0.0099 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Echinococcus multilocularis | histone lysine methyltransferase setb histone lysine methyltransferase eggless | 0.0021 | 0.043 | 0.0291 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0379 | 0.0379 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.815 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.5847 | 0.6291 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.7235 | 0.8859 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.5847 | 0.5847 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.5481 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (binding) | = 50.1187 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 |
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: CHEMBL1314967
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.