Detailed information for compound 1454386
Basic information
Technical information
- TDR Targets ID: 1454386
- Name: 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethy l]-3,4-dihydro-1H-isoquinoline hydrochloride
- MW: 423.962 | Formula: C22H22ClN5S
-
H donors: 0
H acceptors: 3
LogP: 4.77
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: c1ccc(cc1)Cn1nnnc1C(N1CCc2c(C1)cccc2)c1cccs1.Cl
- InChi: 1S/C22H21N5S.ClH/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26;/h1-11,14,21H,12-13,15-16H2;1H
- InChiKey: XAAMSZBEHLPMPA-UHFFFAOYSA-N
Network
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Synonyms
- 2-[(1-benzyltetrazol-5-yl)-(2-thienyl)methyl]-3,4-dihydro-1H-isoquinoline hydrochloride
- 2-[(1-benzyl-5-tetrazolyl)-(2-thienyl)methyl]-3,4-dihydro-1H-isoquinoline hydrochloride
- 2-[[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-thiophen-2-yl-methyl]-3,4-dihydro-1H-isoquinoline hydrochloride
- 2-[(1-Benzyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-1,2,3,4-tetrahydro-isoquinoline
- MLS000033622
- SMR000003943
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | calcium channel, voltage-dependent, T type, alpha 1H subunit | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucosidase, beta, acid | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | thyroid stimulating hormone receptor | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed) iota | Starlite/ChEMBL | No references |
| Homo sapiens | neuropeptide S receptor 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Toxoplasma gondii | RNA-directed DNA polymerase | 0.0549 | 0.2646 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.0913 | 0.6284 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.0913 | 0.6284 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.0913 | 0.6284 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1453 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.0913 | 0.6284 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0252 | 1 |
| Giardia lamblia | Telomerase catalytic subunit | 0.0549 | 0.2646 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.0252 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0208 | 0.0932 | 0.6412 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.0252 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0161 | 0.0595 |
| Loa Loa (eye worm) | O-glycosyl hydrolase family 30 protein | 0.0312 | 0.1453 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0252 | 1 |
| Brugia malayi | O-Glycosyl hydrolase family 30 protein | 0.0312 | 0.1453 | 0.2008 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0161 | 0.6384 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.0161 | 0.0222 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.0252 | 1 |
| Trypanosoma cruzi | telomerase reverse transcriptase, putative | 0.0549 | 0.2646 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.0969 | 0.6665 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0161 | 0.0595 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1453 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0161 | 0.0595 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1453 | 1 |
| Loa Loa (eye worm) | follicle stimulating hormone receptor | 0.0283 | 0.1306 | 0.8984 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0161 | 0.0595 |
| Echinococcus granulosus | neuropeptide s receptor | 0.056 | 0.2705 | 1 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.0252 | 0.0931 |
| Echinococcus granulosus | neuropeptide receptor A26 | 0.056 | 0.2705 | 1 |
| Plasmodium vivax | telomerase reverse transcriptase, putative | 0.0549 | 0.2646 | 0.5 |
| Echinococcus multilocularis | neuropeptide s receptor | 0.056 | 0.2705 | 1 |
| Leishmania major | telomerase reverse transcriptase, putative | 0.0549 | 0.2646 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1453 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.0252 | 0.0952 |
| Loa Loa (eye worm) | hypothetical protein | 0.0214 | 0.0961 | 0.6615 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.0161 | 0.1107 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.0252 | 0.0931 |
| Trypanosoma cruzi | telomerase reverse transcriptase, putative | 0.0549 | 0.2646 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.0252 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0161 | 0.6384 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.0913 | 0.6284 |
| Brugia malayi | Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog | 0.0214 | 0.0961 | 0.1328 |
| Brugia malayi | follicle stimulating hormone receptor | 0.0283 | 0.1306 | 0.1804 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1453 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0161 | 0.6384 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.0913 | 0.6284 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1453 | 1 |
| Plasmodium falciparum | telomerase reverse transcriptase | 0.0549 | 0.2646 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.0969 | 0.6665 |
| Echinococcus multilocularis | neuropeptide receptor A26 | 0.056 | 0.2705 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.0913 | 0.6284 |
| Brugia malayi | Telomerase reverse transcriptase | 0.146 | 0.7237 | 1 |
| Trypanosoma brucei | telomerase reverse transcriptase | 0.0549 | 0.2646 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | 0.844 uM | PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628] | ChEMBL. | No reference |
| EC50 (functional) | > 260 uM | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 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) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.1154 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) | 14.1254 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) | 17.7828 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | 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) | 20.5962 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 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) | 25.1189 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | 35.4813 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 39.8107 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) | 56.2341 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 (functional) | 75.6863 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Saccharomyces cerevisiae | 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: CHEMBL1588613
Bibliographic References
No literature references available for this target.
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