Detailed information for compound 1620418

Basic information

Technical information
  • TDR Targets ID: 1620418
  • Name: 2-(benzoyl)spiro[1,3,4,4a,5,7,8,8a-octahydroi soquinoline-6,2'-1,3-dioxolane]-1-carbonitril e
  • MW: 326.39 | Formula: C19H22N2O3
  • H donors: 0 H acceptors: 2 LogP: 2.15 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1C2CCC3(CC2CCN1C(=O)c1ccccc1)OCCO3
  • InChi: 1S/C19H22N2O3/c20-13-17-16-6-8-19(23-10-11-24-19)12-15(16)7-9-21(17)18(22)14-4-2-1-3-5-14/h1-5,15-17H,6-12H2
  • InChiKey: ZRESZLJDPVQHDJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(oxo-phenylmethyl)-1-spiro[1,3,4,4a,5,7,8,8a-octahydroisoquinoline-6,2'-1,3-dioxolane]carbonitrile
  • 2-phenylcarbonylspiro[1,3,4,4a,5,7,8,8a-octahydroisoquinoline-6,2'-1,3-dioxolane]-1-carbonitrile
  • NSC618239
  • NCI60_005494

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0388 0.1196
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0044 0.037 0.3748
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1102 0.3054
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.0564 0.1739
Echinococcus multilocularis SWI:SNF matrix associated 0.0044 0.037 0.0215
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.1102 0.1102
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0388 0.0388
Plasmodium falciparum thioredoxin reductase 0.003 0.0158 0.1601
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0216 0.2921 0.2921
Brugia malayi brahma associated protein 60 kDa 0.0044 0.037 0.1139
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0163 0.0005
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.0761 0.0761
Giardia lamblia Kinase, PLK 0.0093 0.1102 1
Echinococcus granulosus jumonji domain containing protein 0.0081 0.0917 0.0782
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.0564 0.4305
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0191 0.2539 0.242
Mycobacterium tuberculosis Probable reductase 0.0195 0.2611 0.8837
Loa Loa (eye worm) hypothetical protein 0.0099 0.1191 0.367
Brugia malayi Cytochrome P450 family protein 0.0049 0.0438 0.1348
Toxoplasma gondii PHD-finger domain-containing protein 0.0058 0.058 0.5876
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.1102 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.003 0.0158 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.1191 0.367
Brugia malayi Pre-SET motif family protein 0.003 0.0163 0.0503
Echinococcus granulosus lysine specific demethylase 5A 0.007 0.0761 0.0623
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0195 0.2611 0.8837
Trypanosoma brucei polo-like protein kinase 0.0093 0.1102 1
Loa Loa (eye worm) PHD-finger family protein 0.0058 0.058 0.1786
Loa Loa (eye worm) MH2 domain-containing protein 0.0238 0.3245 1
Treponema pallidum NADH oxidase 0.003 0.0158 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1102 0.3054
Trichomonas vaginalis set domain proteins, putative 0.0238 0.3248 1
Schistosoma mansoni single-minded 0.0048 0.0436 0.0436
Schistosoma mansoni hypothetical protein 0.0068 0.0725 0.0725
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0163 0.0163
Schistosoma mansoni hypothetical protein 0.0058 0.058 0.058
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0249 0.2248
Echinococcus multilocularis PHD finger protein rhinoceros 0.0058 0.058 0.0429
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0195 0.2611 0.8837
Loa Loa (eye worm) hypothetical protein 0.003 0.0163 0.0503
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1102 0.3054
Echinococcus multilocularis tumor protein p63 0.0676 0.9734 0.973
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0044 0.037 0.3748
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0184 0.0568
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0388 0.1196
Brugia malayi PAS domain containing protein 0.0048 0.0436 0.1342
Plasmodium falciparum glutathione reductase 0.0086 0.0987 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0044 0.037 0.0215
Echinococcus granulosus single minded 2 0.0036 0.0249 0.0104
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0044 0.037 0.3748
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0564 0.0413
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.1102 1
Plasmodium vivax hypothetical protein, conserved 0.0044 0.037 0.3748
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0403 0.0794
Onchocerca volvulus 0.0036 0.0249 0.0279
Loa Loa (eye worm) brahma associated protein 0.0044 0.037 0.1139
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.1102 0.3042
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0184 0.0568
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0388 0.0245
Loa Loa (eye worm) hypothetical protein 0.0031 0.0184 0.0568
Brugia malayi Thioredoxin reductase 0.0086 0.0987 0.304
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0216 0.2921 0.2921
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.003 0.0158 0.0487
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0195 0.2611 0.8837
Loa Loa (eye worm) hypothetical protein 0.0058 0.058 0.1786
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0044 0.037 0.1139
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0163 0.0005
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0217 0.2934 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0388 0.0245
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0388 0.0388
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.003 0.0158 0.1434
Echinococcus multilocularis GPCR, family 2 0.0031 0.0184 0.0027
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0184 0.0027
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0725 0.2235
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.0507 0.1563
Giardia lamblia PHD finger protein 15 0.0058 0.058 0.447
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0564 0.0424
Brugia malayi glutathione reductase 0.0086 0.0987 0.304
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.0438 0.1348
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.003 0.0158 0.1601
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.003 0.0158 0.1434
Mycobacterium tuberculosis Probable oxidoreductase 0.0217 0.2934 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.002 0.0016 0.0016
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.1102 1
Echinococcus granulosus SWI:SNF matrix associated 0.0044 0.037 0.0226
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0086 0.0987 0.2985
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.1102 0.3394
Loa Loa (eye worm) jmjC domain-containing protein 0.012 0.1497 0.4612
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.0564 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.003 0.0158 0.1601
Loa Loa (eye worm) hypothetical protein 0.0216 0.2921 0.8999
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0249 0.0768
Schistosoma mansoni kinase 0.0047 0.0421 0.0421
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0195 0.2611 0.8837
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0217 0.2934 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0058 0.058 0.5876
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.003 0.0158 0.1434
Plasmodium vivax thioredoxin reductase, putative 0.0086 0.0987 1
Brugia malayi hypothetical protein 0.0163 0.2125 0.6546
Trypanosoma brucei trypanothione reductase 0.0086 0.0987 0.8956
Echinococcus granulosus PHD finger protein rhinoceros 0.0058 0.058 0.0439
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0388 0.0388
Plasmodium vivax hypothetical protein, conserved 0.0058 0.058 0.5876
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.0564 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1102 0.3054
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.003 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.01 0.1195 0.3682
Echinococcus multilocularis lysine specific demethylase 5A 0.007 0.0761 0.0613
Schistosoma mansoni cellular tumor antigen P53 0.0099 0.1184 0.1184
Echinococcus granulosus thioredoxin glutathione reductase 0.0086 0.0994 0.086
Loa Loa (eye worm) thioredoxin reductase 0.0086 0.0987 0.304
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0163 0.0163
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.1102 0.0969
Brugia malayi Bromodomain containing protein 0.0058 0.058 0.1786
Echinococcus multilocularis thioredoxin glutathione reductase 0.0086 0.0994 0.085
Echinococcus multilocularis hormone sensitive lipase 0.0216 0.2921 0.2807
Brugia malayi MH2 domain containing protein 0.0238 0.3245 1
Plasmodium falciparum thioredoxin reductase 0.0086 0.0987 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0044 0.037 0.0215
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0388 0.0234
Plasmodium vivax glutathione reductase, putative 0.0086 0.0987 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.003 0.0158 0.1601
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1102 0.3054
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.003 0.0158 0.1601
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0163 0.1655
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0249 0.0093
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0044 0.037 0.0215
Echinococcus granulosus GPCR family 2 0.0031 0.0184 0.0038
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0216 0.2921 0.2921
Echinococcus multilocularis peregrin 0.0058 0.058 0.0429
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0044 0.037 0.0226
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0184 0.0038
Loa Loa (eye worm) hypothetical protein 0.0163 0.2125 0.6546
Leishmania major trypanothione reductase 0.0086 0.0987 0.8781
Mycobacterium tuberculosis Probable dehydrogenase 0.0195 0.2611 0.8837
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0184 0.0027
Echinococcus multilocularis jumonji domain containing protein 0.0081 0.0917 0.0771
Brugia malayi hypoxia-induced factor 1 0.015 0.1938 0.5972
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.003 0.0158 0.5
Onchocerca volvulus 0.0238 0.3248 1
Schistosoma mansoni hypothetical protein 0.0031 0.0184 0.0184
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0184 0.0568
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.1102 0.0959
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0436 0.0436
Schistosoma mansoni hypothetical protein 0.0044 0.037 0.037
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0184 0.0038
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.0564 0.0564
Plasmodium falciparum phd finger protein, putative 0.0058 0.058 0.5876
Toxoplasma gondii thioredoxin reductase 0.0086 0.0987 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.1102 0.3394
Onchocerca volvulus 0.0099 0.1184 0.3311
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0044 0.037 0.3748
Toxoplasma gondii NADPH-glutathione reductase 0.003 0.0158 0.1601
Echinococcus granulosus hormone sensitive lipase 0.0216 0.2921 0.2815
Plasmodium falciparum glutathione reductase 0.003 0.0158 0.1601
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.003 0.0158 0.0011
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0058 0.058 0.058
Loa Loa (eye worm) glutathione reductase 0.0086 0.0987 0.304
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0022 0.0041 0.0127
Schistosoma mansoni jumonji domain containing protein 0.0151 0.196 0.196
Schistosoma mansoni hypothetical protein 0.0044 0.037 0.037
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.003 0.0158 0.1601
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.037 0.0686
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0191 0.2539 0.2428
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0163 0.0163
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0163 0.0163
Brugia malayi Pre-SET motif family protein 0.0209 0.2819 0.8687
Brugia malayi F/Y-rich N-terminus family protein 0.002 0.0016 0.005
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1102 0.3054
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.0761 0.0761
Trypanosoma cruzi trypanothione reductase, putative 0.0086 0.0987 0.8781
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.0761 0.2345
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0163 0.0017
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0388 0.0234
Loa Loa (eye worm) hypothetical protein 0.0068 0.0725 0.2235
Chlamydia trachomatis SWIB complex protein 0.0044 0.037 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0044 0.037 0.3748
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0403 0.0794
Brugia malayi SWIB/MDM2 domain containing protein 0.0044 0.037 0.1139
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.1191 0.367
Echinococcus granulosus peregrin 0.0058 0.058 0.0439
Schistosoma mansoni hypothetical protein 0.0031 0.0184 0.0184
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1102 0.3054
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.0564 0.1464
Plasmodium vivax SET domain protein, putative 0.003 0.0163 0.1655
Schistosoma mansoni hypothetical protein 0.0031 0.0184 0.0184
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.2819 0.8687
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0217 0.2934 1
Loa Loa (eye worm) transcription factor SMAD2 0.0238 0.3245 1
Schistosoma mansoni hypothetical protein 0.0031 0.0184 0.0184
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.1102 0.5
Schistosoma mansoni brg-1 associated factor 0.0044 0.037 0.037
Brugia malayi jmjC domain containing protein 0.0191 0.2539 0.7824
Loa Loa (eye worm) hypoxia-induced factor 1 0.015 0.1938 0.5972
Onchocerca volvulus Alhambra homolog 0.0058 0.058 0.135
Onchocerca volvulus 0.0044 0.037 0.0669
Brugia malayi jmjC domain containing protein 0.007 0.0761 0.2345
Loa Loa (eye worm) hypothetical protein 0.0099 0.1184 0.365
Schistosoma mansoni hypothetical protein 0.0044 0.037 0.037
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.003 0.0158 0.1434
Echinococcus granulosus tumor protein p63 0.0676 0.9734 0.973
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.1191 0.367
Brugia malayi PHD-finger family protein 0.0058 0.058 0.1786
Chlamydia trachomatis DNA topoisomerase I 0.0044 0.037 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0022 0.0041 0.0127
Brugia malayi brahma associated protein 60 kDa 0.0044 0.037 0.1139

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 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 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 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 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) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 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) -4 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
GI50 (functional) -4 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 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

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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