Detailed information for compound 1435950
Basic information
Technical information
- TDR Targets ID: 1435950
- Name: 1-(3-dimethylaminopropyl)-1-[(5,7-dimethyl-2- oxo-1H-quinolin-3-yl)methyl]-3-(phenylmethyl) thiourea
- MW: 436.613 | Formula: C25H32N4OS
-
H donors: 1
H acceptors: 2
LogP: 4.95
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CN(CCCN(C(=NCc1ccccc1)S)Cc1cc2c(C)cc(cc2nc1O)C)C
- InChi: 1S/C25H32N4OS/c1-18-13-19(2)22-15-21(24(30)27-23(22)14-18)17-29(12-8-11-28(3)4)25(31)26-16-20-9-6-5-7-10-20/h5-7,9-10,13-15H,8,11-12,16-17H2,1-4H3,(H,26,31)(H,27,30)
- InChiKey: AXGPAKQCBGOPEJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-(benzyl)-1-(3-dimethylaminopropyl)-1-[(2-keto-5,7-dimethyl-1H-quinolin-3-yl)methyl]thiourea
- ASN 04366018
- MLS000715090
- SMR000275069
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | 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 % |
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
| 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 granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.8839 | 1 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0019 | 0.0382 | 0.5 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.0009 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.3537 | 0.3537 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.0009 |
| Schistosoma mansoni | lamin | 0.0033 | 0.3537 | 0.3735 |
| Brugia malayi | isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.0382 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.5545 | 0.5545 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.3537 | 0.3735 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0019 | 0.0382 | 0.0009 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0375 | 0.0375 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.8839 | 1 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.0019 | 0.0382 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.3537 | 0.3537 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.3537 | 0.3735 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.0382 |
| Onchocerca volvulus | 0.0033 | 0.3537 | 0.5 | |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0019 | 0.0382 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.3537 | 0.3735 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.3537 | 0.3537 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.0382 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.3537 | 0.3735 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0375 | 0.0375 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0382 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.0009 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8839 | 1 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.3537 | 0.3735 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.3537 | 0.3537 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.3537 | 0.3537 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.5545 | 0.5545 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8839 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8839 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.3537 | 0.3735 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.8839 | 0.8839 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0382 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.3537 | 0.3735 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0375 | 0.0375 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.3397 | 0.3397 |
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0382 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.0009 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.8839 | 1 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.0019 | 0.0382 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.5545 | 0.6108 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0019 | 0.0382 | 0.5 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.8839 | 0.8839 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.5 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.0009 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0382 | 0.0009 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.8839 | 1 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0375 | 0.0375 |
| Onchocerca volvulus | 0.0033 | 0.3537 | 0.5 | |
| Echinococcus granulosus | lamin | 0.0033 | 0.3537 | 0.3735 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.1259 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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) | 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) | 12.5893 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 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) | 18.3564 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) | 18.526 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) | 20.5878 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: 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 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) | = 35.4813 um | PUBCHEM_BIOASSAY: 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 binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 89.1251 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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: CHEMBL1603146
Bibliographic References
No literature references available for this target.
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