Detailed information for compound 1524632
Basic information
Technical information
- TDR Targets ID: 1524632
- Name: 3-tert-butyl-N-(3-imidazol-1-ylpropyl)-4-meth oxybenzenesulfonamide
- MW: 351.464 | Formula: C17H25N3O3S
-
H donors: 1
H acceptors: 3
LogP: 2.61
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1C(C)(C)C)S(=O)(=O)NCCCn1cncc1
- InChi: 1S/C17H25N3O3S/c1-17(2,3)15-12-14(6-7-16(15)23-4)24(21,22)19-8-5-10-20-11-9-18-13-20/h6-7,9,11-13,19H,5,8,10H2,1-4H3
- InChiKey: VZUYKEDTLKPMAL-UHFFFAOYSA-N
Network
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Synonyms
- 3-tert-butyl-N-(3-imidazol-1-ylpropyl)-4-methoxy-benzenesulfonamide
- 3-tert-butyl-N-[3-(1-imidazolyl)propyl]-4-methoxybenzenesulfonamide
- ZINC04937453
- 3-tert-Butyl-N-(3-imidazol-1-yl-propyl)-4-methoxy-benzenesulfonamide
- ASN 12914683
- T5580109
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 19, subfamily A, polypeptide 1 | Starlite/ChEMBL | References |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Loa Loa (eye worm) | transcription factor SMAD2 | Get druggable targets OG5_131716 | All targets in OG5_131716 |
| Brugia malayi | MH2 domain containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
| Loa Loa (eye worm) | MH2 domain-containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma cruzi | cytochrome P450, putative | cytochrome P450, family 19, subfamily A, polypeptide 1 | 503 aa | 425 aa | 18.8 % |
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | dihydroorotate dehydrogenase, putative | 0.0197 | 0.3783 | 0.5 |
| Leishmania major | dihydroorotate dehydrogenase | 0.0504 | 1 | 0.5 |
| Trichomonas vaginalis | dihydroorotate dehydrogenase, putative | 0.0197 | 0.3783 | 0.5 |
| Trichomonas vaginalis | dihydropyrimidine dehydrogenase, putative | 0.0197 | 0.3783 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | dihydroorotate dehydrogenase 2 | 0.0504 | 1 | 0.5 |
| Echinococcus multilocularis | dihydropyrimidine dehydrogenase (NADP+) | 0.0197 | 0.3783 | 1 |
| Schistosoma mansoni | dihydroorotate dehydrogenase | 0.0504 | 1 | 1 |
| Trypanosoma brucei | dihydroorotate dehydrogenase (fumarate) | 0.0504 | 1 | 0.5 |
| Plasmodium falciparum | dihydroorotate dehydrogenase | 0.0504 | 1 | 0.5 |
| Trichomonas vaginalis | dihydroorotate dehydrogenase, putative | 0.0197 | 0.3783 | 0.5 |
| Brugia malayi | Zinc finger, C2H2 type family protein | 0.0197 | 0.3783 | 0.3783 |
| Trichomonas vaginalis | dihydroorotate dehydrogenase, putative | 0.0197 | 0.3783 | 0.5 |
| Brugia malayi | Dihydroorotate dehydrogenase, mitochondrial precursor, putative | 0.0504 | 1 | 1 |
| Echinococcus granulosus | dihydropyrimidine dehydrogenase NADP | 0.0197 | 0.3783 | 1 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.2721 | 1 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.2721 | 1 |
| Trichomonas vaginalis | dihydroorotate dehydrogenase, putative | 0.0197 | 0.3783 | 0.5 |
| Trypanosoma cruzi | dihydroorotate dehydrogenase, putative | 0.0504 | 1 | 1 |
| Entamoeba histolytica | dihydropyrimidine dehydrogenase, putative | 0.0197 | 0.3783 | 0.5 |
| Echinococcus multilocularis | dihydropyrimidine dehydrogenase (NADP+) | 0.0197 | 0.3783 | 1 |
| Toxoplasma gondii | dihydroorotate dehydrogenase reveal, putative | 0.0504 | 1 | 0.5 |
| Trypanosoma cruzi | dihydroorotate dehydrogenase (fumarate), putative | 0.0504 | 1 | 1 |
| Echinococcus granulosus | dihydropyrimidine dehydrogenase NADP | 0.0197 | 0.3783 | 1 |
| Mycobacterium leprae | Probable dihydroorotate dehydrogenase PyrD | 0.0504 | 1 | 0.5 |
| Trypanosoma cruzi | dihydroorotate dehydrogenase, putative | 0.0504 | 1 | 1 |
| Plasmodium vivax | dihydroorotate dehydrogenase, mitochondrial precursor, putative | 0.0504 | 1 | 0.5 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.2721 | 0.2721 |
| Mycobacterium tuberculosis | Probable dihydroorotate dehydrogenase PyrD | 0.0504 | 1 | 0.5 |
| Mycobacterium ulcerans | dihydroorotate dehydrogenase 2 | 0.0504 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 440 nM | Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis | ChEMBL. | 21604760 |
| Potency (functional) | 2.8184 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 3.9811 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) | 11.6891 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) | 13.1154 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) | 25.929 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] | 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) | 50.1187 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) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1784808
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.