Detailed information for compound 1219747
Basic information
Technical information
- TDR Targets ID: 1219747
- Name: 2-chloro-N-(2,2,4-trimethyl-3H-1-benzofuran-7 -yl)benzenesulfonamide
- MW: 351.848 | Formula: C17H18ClNO3S
-
H donors: 1
H acceptors: 2
LogP: 4.06
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccccc1S(=O)(=O)Nc1ccc(c2c1OC(C2)(C)C)C
- InChi: 1S/C17H18ClNO3S/c1-11-8-9-14(16-12(11)10-17(2,3)22-16)19-23(20,21)15-7-5-4-6-13(15)18/h4-9,19H,10H2,1-3H3
- InChiKey: QZPHHVQHIHSOTN-UHFFFAOYSA-N
Network
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Synonyms
- 2-chloro-N-(2,2,4-trimethyl-3H-benzofuran-7-yl)benzenesulfonamide
- ZINC03997672
- MS-3408
- 2-chloro-N-(2,2,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl)benzenesulfonamide
- SMR000126766
- MLS000545009
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Plasmodium berghei | glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 1, subfamily A, polypeptide 2 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Human immunodeficiency virus 1 | Aberrant vpr protein | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | 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 |
|---|---|---|---|---|---|
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 2, subfamily D, polypeptide 6 | 497 aa | 425 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.4807 | 0.5375 |
| Chlamydia trachomatis | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.8944 | 0.5 |
| Trypanosoma cruzi | glucose-6-phosphate 1-dehydrogenase, putative | 0.0037 | 0.1015 | 0.1135 |
| Schistosoma mansoni | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.8944 | 1 |
| Plasmodium falciparum | glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | 0.0123 | 1 | 1 |
| Mycobacterium ulcerans | glucose-6-phosphate 1-dehydrogenase | 0.0074 | 0.4831 | 0.5401 |
| Trichomonas vaginalis | glucosamine-6-phosphate isomerase, putative | 0.0123 | 1 | 0.5 |
| Echinococcus granulosus | glucose 6 phosphate 1 dehydrogenase | 0.0113 | 0.8944 | 1 |
| Toxoplasma gondii | glucose-6-phosphate 1-dehydrogenase | 0.0123 | 1 | 1 |
| Trypanosoma cruzi | Glucose-6-phosphate dehydrogenase, putative | 0.0036 | 0.0901 | 0.1008 |
| Toxoplasma gondii | glucose-6-phosphate 1-dehydrogenase | 0.0074 | 0.4831 | 0.0045 |
| Trypanosoma brucei | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.8944 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.004 | 0.1312 | 0.1467 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.1419 | 0.1587 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.4807 | 0.4503 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.4807 | 0.5375 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.4807 | 0.4503 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.3425 | 0.383 |
| Leishmania major | glucose-6-phosphate 1-dehydrogenase, putative | 0.0113 | 0.8944 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.3425 | 0.383 |
| Mycobacterium ulcerans | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.8944 | 1 |
| Brugia malayi | glucose-6-phosphate dehydrogenase | 0.0113 | 0.8944 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.1419 | 0.1587 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.4807 | 0.5375 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.4807 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.4807 | 0.5375 |
| Trypanosoma cruzi | glucose-6-phosphate 1-dehydrogenase, putative | 0.0113 | 0.8944 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.3425 | 0.383 |
| Echinococcus multilocularis | glucose 6 phosphate 1 dehydrogenase | 0.0113 | 0.8944 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.3425 | 0.383 |
| Loa Loa (eye worm) | glucose-6-phosphate dehydrogenase | 0.0113 | 0.8944 | 1 |
| Trichomonas vaginalis | glucosamine-6-phosphate isomerase, putative | 0.0123 | 1 | 0.5 |
| Treponema pallidum | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.8944 | 0.5 |
| Plasmodium vivax | glucose-6-phosphate 1-dehydrogenase, putative | 0.0123 | 1 | 0.5 |
| Trichomonas vaginalis | 6-phosphogluconolactonase, putative | 0.0123 | 1 | 0.5 |
| Brugia malayi | Cytochrome P450 family protein | 0.004 | 0.1312 | 0.1467 |
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-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 0.707945784 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) | = 1.258925412 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) | = 6.309573445 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) | = 15.84893192 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 |
| IC50 (functional) | = 8.18 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| IC50 (functional) | > 80 uM | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| IC50 (functional) | > 80 uM | PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| IC50 (functional) | > 80 uM | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| Potency (functional) | 0.0033 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) | 0.3294 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 0.5012 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | = 89.1251 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | 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 |
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: CHEMBL1305916
Bibliographic References
No literature references available for this target.
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