Detailed information for compound 1410525

Basic information

Technical information
  • TDR Targets ID: 1410525
  • Name: 4-(4-chlorobenzoyl)-N-(3-propan-2-yloxypropyl )piperidine-1-carbothioamide
  • MW: 382.948 | Formula: C19H27ClN2O2S
  • H donors: 0 H acceptors: 1 LogP: 3.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OCCCN=C(N1CCC(CC1)C(=O)c1ccc(cc1)Cl)S)C
  • InChi: 1S/C19H27ClN2O2S/c1-14(2)24-13-3-10-21-19(25)22-11-8-16(9-12-22)18(23)15-4-6-17(20)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3,(H,21,25)
  • InChiKey: CJIVMIGXKJMQAQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-chlorobenzoyl)-N-(3-isopropoxypropyl)piperidine-1-carbothioamide
  • 4-[(4-chlorophenyl)-oxomethyl]-N-(3-isopropoxypropyl)-1-piperidinecarbothioamide
  • 4-(4-chlorophenyl)carbonyl-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide
  • ZINC04966951
  • 4-(4-Chloro-benzoyl)-piperidine-1-carbothioic acid (3-isopropoxy-propyl)-amide
  • ASN 06587910

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Brugia malayi Calcium binding EGF domain containing protein 0.0078 0.1833 0.854
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0703 0.0703
Loa Loa (eye worm) hypothetical protein 0.007 0.1441 0.1441
Mycobacterium leprae PROBABLE HYDROLASE 0.0042 0.0061 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.0409 0.0409
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0127 0.4262 0.3828
Loa Loa (eye worm) hypothetical protein 0.007 0.1441 0.1441
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0078 0.1833 0.1833
Schistosoma mansoni egf-like domain protein 0.007 0.1441 0.1441
Loa Loa (eye worm) hypothetical protein 0.0078 0.1833 0.1833
Schistosoma mansoni hypothetical protein 0.0205 0.8162 0.8162
Onchocerca volvulus Matrilysin homolog 0.0077 0.1799 1
Loa Loa (eye worm) matrixin family protein 0.0077 0.1799 0.1799
Brugia malayi Matrixin family protein 0.0084 0.2146 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.007 0.1441 0.6715
Loa Loa (eye worm) hypothetical protein 0.0098 0.2855 0.2855
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0042 0.0061 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0951 0.4431
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0241 1 1
Echinococcus granulosus geminin 0.0205 0.8162 0.8023
Schistosoma mansoni hypothetical protein 0.0205 0.8162 0.8162
Loa Loa (eye worm) hypothetical protein 0.0232 0.951 0.951
Loa Loa (eye worm) AStacin protease 0.0151 0.5482 0.5482
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0083 0.2072 0.2072
Loa Loa (eye worm) matrixin family protein 0.0084 0.2146 0.2146
Echinococcus granulosus laminin 0.0078 0.1833 0.1215
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0703 0.0703
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.007 0.1441 0.1441
Loa Loa (eye worm) hypothetical protein 0.006 0.0951 0.0951
Mycobacterium ulcerans hydrolase 0.0042 0.0061 0.5
Echinococcus multilocularis geminin 0.0205 0.8162 0.8023
Loa Loa (eye worm) hypothetical protein 0.0042 0.0061 0.0061
Toxoplasma gondii calcium binding egf domain-containing protein 0.0078 0.1833 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0127 0.4262 0.3828
Brugia malayi Fibulin-1 precursor 0.0078 0.1833 0.854
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0951 0.0951
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0042 0.0061 0.0286
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0703 0.0703
Echinococcus multilocularis Tolloid protein 1 0.0241 1 1
Onchocerca volvulus Arrow homolog 0.007 0.1441 0.7427
Echinococcus multilocularis fibrillin 1 0.0078 0.1833 0.1215
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0951 0.4431
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0703 0.3277
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0241 1 1
Echinococcus multilocularis laminin 0.0078 0.1833 0.1215
Onchocerca volvulus Matrix metalloproteinase homolog 0.0077 0.1799 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0078 0.1833 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0703 0.0703
Brugia malayi Hemopexin family protein 0.0049 0.0409 0.1905

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 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) 15.8489 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) 15.8489 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) 23.0999 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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 Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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 (binding) = 56.2341 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) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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