Detailed information for compound 1432063
Basic information
Technical information
- TDR Targets ID: 1432063
- Name: N-(3-methylphenyl)-N-[(2-oxo-1H-quinolin-3-yl )methyl]benzenesulfonamide
- MW: 404.482 | Formula: C23H20N2O3S
-
H donors: 1
H acceptors: 4
LogP: 4.73
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1cccc(c1)N(S(=O)(=O)c1ccccc1)Cc1cc2ccccc2nc1O
- InChi: 1S/C23H20N2O3S/c1-17-8-7-10-20(14-17)25(29(27,28)21-11-3-2-4-12-21)16-19-15-18-9-5-6-13-22(18)24-23(19)26/h2-15H,16H2,1H3,(H,24,26)
- InChiKey: OEMSBRXMJFJSLO-UHFFFAOYSA-N
Network
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Synonyms
- N-[(2-keto-1H-quinolin-3-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide
- STOCK5S-52154
- ZINC05343704
- T5329225
- MLS000331059
- N-(2-Hydroxy-quinolin-3-ylmethyl)-N-m-tolyl-benzenesulfonamide
- SMR000221118
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | glucosidase, beta, acid | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Wolbachia endosymbiont of Brugia malayi | replicative DNA helicase | 1.0701 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.0124 | 0.0124 |
| Loa Loa (eye worm) | twinkle helicase | 0.3058 | 0.2808 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0 | 0.5 |
| Brugia malayi | O-Glycosyl hydrolase family 30 protein | 0.0312 | 0.0224 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.0224 | 1 |
| Echinococcus granulosus | geminin | 0.0205 | 0.0124 | 1 |
| Mycobacterium tuberculosis | Probable replicative DNA helicase DnaB | 1.0701 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.0224 | 1 |
| Schistosoma mansoni | Replicative DNA helicase | 1.0701 | 1 | 1 |
| Onchocerca volvulus | Glucosylceramidase homolog | 0.0205 | 0.0124 | 0.5 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0 | 0.5 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.0124 | 1 |
| Treponema pallidum | replicative DNA helicase (dnaB) | 1.0701 | 1 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.0224 | 1 |
| Mycobacterium ulcerans | replicative DNA helicase DnaB | 1.0701 | 1 | 1 |
| Mycobacterium leprae | PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase | 1.0701 | 1 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.0134 | 0.1027 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.0224 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.0224 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.0224 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.0124 | 0.0124 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.0134 | 0.1027 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 6.5131 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | ChEMBL. | No reference |
| Potency (functional) | 10.4179 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) | 14.7157 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) | = 17.7828 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 32.6427 uM | PUBCHEM_BIOASSAY: qHTS 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):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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: CHEMBL1577609
Bibliographic References
No literature references available for this target.
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