Detailed information for compound 1618076

Basic information

Technical information
  • TDR Targets ID: 1618076
  • Name: 8-[3-(2-chlorophenothiazin-10-yl)propyl]-1-th ia-4,8-diazaspiro[4.5]decan-3-one hydrochlori de
  • MW: 482.489 | Formula: C22H25Cl2N3OS2
  • H donors: 1 H acceptors: 1 LogP: 5.81 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)N(CCCN1CCC3(CC1)SCC(=O)N3)c1c(S2)cccc1.Cl
  • InChi: 1S/C22H24ClN3OS2.ClH/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22;/h1-2,4-7,14H,3,8-13,15H2,(H,24,27);1H
  • InChiKey: JRSBQVOEILNXGS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-[3-(2-chloro-10-phenothiazinyl)propyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one hydrochloride
  • 27007-85-8
  • 1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-(3-(2-chlorophenothiazin-10-yl)propyl)-, hydrochloride
  • 1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-(3-(2-chlorophenothiazin-10-yl)propyl)-, monohydrochloride (8CI)
  • 8-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-thia-4,8-diazaspiro(4.5)decan-3-one hydrochloride
  • APY-606
  • Diceplon
  • 1-Thia-4,8-diazaspiro[4.5]decan-3-one, 8-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-, monohydrochloride
  • Spiclomazine
  • APY 606
  • Clospirazine hydrochloride
  • NSC 290956
  • Disepron
  • D01487
  • Spiclomazine hydrochloride
  • Spiclomazine hydrochloride (JAN)
  • 8-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one hydrochloride
  • 1-Thia-4,8-diazaspiro[4.5]decan-3-one, 8-[3-(2-chlorophenothiazin-10-yl)propyl]-, monohydrochloride
  • 8-[3-(2-chlorophenothiazin-10-yl)propyl]-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one chloride
  • 8-[3-(2-chloro-10-phenothiazinyl)propyl]-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one chloride
  • NSC290956

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus laminin 0.0017 0.0051 0.0072
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0716 0.0845
Schistosoma mansoni phosphoglucomutase 0.0022 0.0216 0.0238
Trypanosoma cruzi ribonuclease H1, putative 0.0022 0.0216 0.2247
Loa Loa (eye worm) hypothetical protein 0.0104 0.3266 0.3748
Loa Loa (eye worm) hypothetical protein 0.0054 0.1426 0.1636
Onchocerca volvulus Ribonuclease H1 homolog 0.0022 0.0216 0.0166
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0716 0.0822
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0716 0.065
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0752 0.1076
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0054 0.0077
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0716 0.065
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0752 0.1011
Echinococcus granulosus geminin 0.0205 0.6988 1
Toxoplasma gondii exonuclease III APE 0.0018 0.0071 0.0284
Mycobacterium ulcerans beta-lactamase 0.0035 0.0716 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0716 0.0822
Brugia malayi MH2 domain containing protein 0.013 0.4225 0.4818
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0017 0.0051 0.0058
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0054 0.0004
Schistosoma mansoni ap endonuclease 0.0018 0.0071 0.0029
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0071 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1426 0.1587
Echinococcus multilocularis GPCR, family 2 0.0017 0.0054 0.0077
Loa Loa (eye worm) hypothetical protein 0.0035 0.0716 0.0822
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1969 0.2765
Loa Loa (eye worm) hypothetical protein 0.0017 0.0051 0.0058
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0716 0.065
Trypanosoma brucei unspecified product 0.0023 0.0283 0.0911
Loa Loa (eye worm) TAR-binding protein 0.0069 0.1969 0.2259
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0752 0.1011
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0623 0.0715
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0022 0.022 0.0252
Brugia malayi RNase H family protein 0.0022 0.0216 0.019
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0096 0.2972 0.4212
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0716 0.2763
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0752 0.1011
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0942 0.1285
Loa Loa (eye worm) hypothetical protein 0.0032 0.0601 0.069
Trypanosoma brucei ribonuclease H1 0.0022 0.0216 0.0621
Brugia malayi beta-lactamase family protein 0.0035 0.0716 0.0768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0071 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0716 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0716 0.1025
Loa Loa (eye worm) RNA binding protein 0.0069 0.1969 0.2259
Mycobacterium tuberculosis Conserved protein 0.0035 0.0716 0.0845
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0023 0.0283 0.0911
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0716 0.096
Echinococcus multilocularis Tolloid protein 1 0.0017 0.0051 0.0072
Echinococcus multilocularis tar DNA binding protein 0.0069 0.1969 0.2818
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0716 0.0845
Loa Loa (eye worm) hypothetical protein 0.0017 0.0051 0.0058
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0752 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0716 0.0822
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0716 0.0768
Brugia malayi RNase H family protein 0.0022 0.0216 0.019
Schistosoma mansoni hypothetical protein 0.0037 0.0791 0.1067
Loa Loa (eye worm) glutamate receptor 0.0033 0.0648 0.0744
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0022 0.022 0.0252
Onchocerca volvulus 0.0033 0.0623 0.0576
Schistosoma mansoni hypothetical protein 0.0017 0.0054 0.0004
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0791 0.0854
Schistosoma mansoni intermediate filament proteins 0.0033 0.0623 0.0826
Echinococcus granulosus Tolloid protein 1 0.0017 0.0051 0.0072
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1426 0.1587
Leishmania major hypothetical protein, conserved 0.0035 0.0716 1
Schistosoma mansoni hypothetical protein 0.0205 0.6988 1
Giardia lamblia Ribonuclease H 0.0022 0.0216 1
Schistosoma mansoni ap endonuclease 0.0018 0.0071 0.0029
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0716 0.9474
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1969 0.2765
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.1969 0.2259
Mycobacterium ulcerans hypothetical protein 0.0035 0.0716 1
Onchocerca volvulus 0.0033 0.0623 0.0576
Schistosoma mansoni hypothetical protein 0.0017 0.0054 0.0004
Onchocerca volvulus 0.0035 0.0716 0.0669
Schistosoma mansoni phosphoglucomutase 0.0022 0.0216 0.0238
Brugia malayi metabotropic glutamate receptor type 2 0.0041 0.0942 0.1029
Schistosoma mansoni hypothetical protein 0.0205 0.6988 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0752 0.1076
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.1969 0.2214
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0716 0.0845
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0716 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0716 0.0845
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0077 0.225 0.2539
Echinococcus multilocularis ribonuclease H1 0.0022 0.0216 0.0309
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0716 1
Echinococcus multilocularis laminin 0.0017 0.0051 0.0072
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0716 0.0845
Plasmodium vivax SET domain protein, putative 0.0036 0.0752 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0064 0.0073
Brugia malayi Metabotropic glutamate receptor precursor. 0.0084 0.2544 0.2878
Schistosoma mansoni lamin 0.0033 0.0623 0.0826
Treponema pallidum ribonuclease H (rnhA) 0.0022 0.0216 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0054 0.0077
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1969 0.2765
Brugia malayi RNA binding protein 0.0069 0.1969 0.2214
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0623 0.0661
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0716 0.065
Brugia malayi beta-lactamase 0.0035 0.0716 0.0768
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0752 0.1076
Mycobacterium ulcerans lipase LipD 0.0035 0.0716 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0071 0.0023
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0283 0.0911
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.4225 0.4848
Loa Loa (eye worm) beta-lactamase 0.0035 0.0716 0.0822
Loa Loa (eye worm) hypothetical protein 0.0017 0.0051 0.0058
Schistosoma mansoni hypothetical protein 0.0081 0.2407 0.3397
Schistosoma mansoni hypothetical protein 0.0017 0.0054 0.0004
Trypanosoma brucei RNA helicase, putative 0.0081 0.2407 1
Echinococcus multilocularis fibrillin 1 0.0017 0.0051 0.0072
Trichomonas vaginalis esterase, putative 0.0035 0.0716 0.065
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0716 1
Toxoplasma gondii ribonuclease HI protein 0.0022 0.0216 0.2353
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0071 0.0101
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0716 0.065
Brugia malayi intermediate filament protein 0.0033 0.0623 0.0661
Schistosoma mansoni lamin 0.0033 0.0623 0.0826
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0716 0.0845
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0071 0.0101
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0017 0.0051 0.0058
Loa Loa (eye worm) hypothetical protein 0.0035 0.0716 0.0822
Brugia malayi TAR-binding protein 0.0069 0.1969 0.2214
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0064 0.0015
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0703 0.1006
Schistosoma mansoni phosphoglucomutase 0.0022 0.0216 0.0238
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0071 0.0081
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0716 0.096
Echinococcus granulosus tar DNA binding protein 0.0069 0.1969 0.2818
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0054 0.0077
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0054 0.0062
Echinococcus multilocularis geminin 0.0205 0.6988 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0054 0.0062
Echinococcus granulosus lamin dm0 0.0033 0.0623 0.0892
Brugia malayi beta-lactamase family protein 0.0035 0.0716 0.0768
Loa Loa (eye worm) hypothetical protein 0.0036 0.0752 0.0863
Echinococcus granulosus metabotropic glutamate receptor 5 0.0104 0.3266 0.4674
Echinococcus granulosus lamin 0.0033 0.0623 0.0892
Echinococcus multilocularis lamin 0.0033 0.0623 0.0892
Onchocerca volvulus 0.0036 0.0752 0.0705
Loa Loa (eye worm) glutamate receptor 0.0084 0.2544 0.2919
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.4225 0.4848
Toxoplasma gondii ABC1 family protein 0.0035 0.0716 0.9489
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1426 0.1636
Onchocerca volvulus 0.0035 0.0716 0.0669
Loa Loa (eye worm) hypothetical protein 0.0035 0.0716 0.0822
Echinococcus granulosus GPCR family 2 0.0017 0.0054 0.0077
Echinococcus granulosus ribonuclease H1 0.0022 0.0216 0.0309
Brugia malayi RNase H family protein 0.0022 0.0216 0.019
Loa Loa (eye worm) hypothetical protein 0.0035 0.0716 0.0822
Trypanosoma brucei ingi protein (ORF1) 0.0023 0.0283 0.0911
Echinococcus granulosus metabotropic glutamate receptor 2 0.0071 0.2037 0.2915
Loa Loa (eye worm) hypothetical protein 0.0033 0.0623 0.0715
Echinococcus granulosus intermediate filament protein 0.0033 0.0623 0.0892
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0716 0.0845
Loa Loa (eye worm) hypothetical protein 0.0017 0.0051 0.0058
Brugia malayi Pre-SET motif family protein 0.0251 0.8716 1
Leishmania major ribonuclease H1, putative 0.0022 0.0216 0.2247
Trypanosoma brucei ingi protein (ORF1) 0.0023 0.0283 0.0911
Mycobacterium tuberculosis Conserved protein 0.0035 0.0716 0.0845
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0752 0.1011
Echinococcus multilocularis musashi 0.0033 0.0623 0.0892
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.7709 1
Mycobacterium leprae Probable lipase LipE 0.0035 0.0716 0.5
Echinococcus multilocularis lamin dm0 0.0033 0.0623 0.0892
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0716 0.1025
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8716 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0051 0.0058
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0071 0.2037 0.2915
Onchocerca volvulus 0.0035 0.0716 0.0669
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0022 0.0216 1
Brugia malayi Receptor family ligand binding region containing protein 0.0022 0.022 0.0195
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0716 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0071 0.2037 0.2863
Loa Loa (eye worm) hypothetical protein 0.0022 0.022 0.0252
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0054 0.0004
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0054 0.0077
Mycobacterium tuberculosis Conserved protein 0.0035 0.0716 0.0845
Schistosoma mansoni hypothetical protein 0.0017 0.0054 0.0004
Brugia malayi Pre-SET motif family protein 0.0036 0.0752 0.081
Trypanosoma cruzi ribonuclease H1, putative 0.0022 0.0216 0.2247
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0104 0.3266 0.4674
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0623 0.0715
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0017 0.0051 0.0058
Trichomonas vaginalis ribonuclease H1, putative 0.0022 0.0216 0.0146
Loa Loa (eye worm) hypothetical protein 0.0037 0.0791 0.0907
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1969 0.2765
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1969 0.2765

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.256 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.171 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.024 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.965 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.959 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.94 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.937 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.923 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.921 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.882 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.7716 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3138 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.8493 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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