Detailed information for compound 1651031

Basic information

Technical information
  • TDR Targets ID: 1651031
  • Name: 4-tert-butyl-2-sulfanylidenespiro[6H-[1,2,4]t riazino[3,2-b][1,3,5]thiadiazine-7,9'-fluoren e]-8-one
  • MW: 406.524 | Formula: C21H18N4OS2
  • H donors: 1 H acceptors: 1 LogP: 4.69 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=c1sc2=NC(=O)C3(Nn2c(n1)C(C)(C)C)c1ccccc1c1c3cccc1
  • InChi: 1S/C21H18N4OS2/c1-20(2,3)16-22-19(27)28-18-23-17(26)21(24-25(16)18)14-10-6-4-8-12(14)13-9-5-7-11-15(13)21/h4-11,24H,1-3H3
  • InChiKey: HHKGMKZRPJIIPK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-tert-butyl-2-thioxo-spiro[6H-[1,2,4]triazino[3,2-b][1,3,5]thiadiazine-7,9'-fluorene]-8-one
  • 4-tert-butyl-2-thioxo-8-spiro[6H-[1,2,4]triazino[3,2-b][1,3,5]thiadiazine-7,9'-fluorene]one
  • 4-tert-butyl-2-sulfanylidene-spiro[6H-[1,2,4]triazino[3,2-b][1,3,5]thiadiazine-7,9'-fluorene]-8-one
  • NCI60_020657
  • AIDS-142029
  • AIDS142029
  • NSC658730
  • Spiro[9H-fluorene-9,7'(8'H)-[2H,6H][1,2,4]triazino[3,2-b][1,3,5]thiadiazin]-8'-one, 4'-(1,1-dimethylethyl)-2'-thioxo-

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
Schistosoma mansoni hypothetical protein 0.0033 0.0245 0.0182
Loa Loa (eye worm) hypothetical protein 0.0071 0.0753 0.1073
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.0538 0.0477
Loa Loa (eye worm) hypothetical protein 0.0049 0.0462 0.0658
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0049 0.0462 1
Schistosoma mansoni serine/threonine protein kinase 0.0453 0.583 0.5803
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0049 0.0462 1
Brugia malayi Protein kinase domain containing protein 0.0543 0.7021 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0037 0.0296 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0206 0.0294
Brugia malayi AMP-binding enzyme family protein 0.0049 0.0462 0.0629
Brugia malayi Serine/threonine-protein kinase F42G10.2 0.0149 0.1782 0.2516
Schistosoma mansoni kinase 0.0149 0.1782 0.1729
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.0122 0.1432 0.204
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0743 0.1032
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0037 0.0296 0.139
Loa Loa (eye worm) TAR-binding protein 0.007 0.0743 0.1059
Loa Loa (eye worm) hypothetical protein 0.0049 0.0462 0.0658
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0753 0.1046
Loa Loa (eye worm) hypothetical protein 0.0104 0.1191 0.1696
Schistosoma mansoni microtubule-associated protein tau 0.0767 1 1
Echinococcus granulosus intermediate filament protein 0.003 0.0206 0.0206
Onchocerca volvulus 0.0049 0.0462 0.1622
Loa Loa (eye worm) hypothetical protein 0.0029 0.0199 0.0283
Schistosoma mansoni serine/threonine protein kinase 0.0275 0.346 0.3418
Brugia malayi RNA binding protein 0.007 0.0743 0.1032
Loa Loa (eye worm) hypothetical protein 0.0033 0.0245 0.035
Loa Loa (eye worm) hypothetical protein 0.0049 0.0462 0.0658
Echinococcus granulosus dual specificity mitogen activated protein 0.0149 0.1782 0.1782
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0453 0.583 0.583
Schistosoma mansoni tar DNA-binding protein 0.007 0.0743 0.0683
Brugia malayi AMP-binding enzyme family protein 0.0049 0.0462 0.0629
Schistosoma mansoni lamin 0.003 0.0206 0.0143
Entamoeba histolytica acyl-CoA synthetase, putative 0.0049 0.0462 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0538 0.0767
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0245 0.0245
Echinococcus multilocularis tar DNA binding protein 0.007 0.0743 0.0743
Leishmania major 4-coumarate:coa ligase-like protein 0.0049 0.0462 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0296 0.0422
Brugia malayi Dual specificity mitogen-activated protein kinase kinase 7. -TRUNCATED- 0.0122 0.1432 0.2016
Brugia malayi intermediate filament protein 0.003 0.0206 0.0264
Echinococcus multilocularis lamin dm0 0.003 0.0206 0.0206
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0206 0.0264
Mycobacterium ulcerans acyl-CoA synthetase 0.0049 0.0462 1
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1357 0.1932
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0245 0.0245
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0021 0.003
Echinococcus granulosus c-Jun N-terminal kinases 0.0453 0.583 0.583
Loa Loa (eye worm) hypothetical protein 0.0037 0.0296 0.0422
Brugia malayi AMP-binding enzyme family protein 0.0049 0.0462 0.0629
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0245 0.032
Echinococcus multilocularis GPCR, family 2 0.0033 0.0245 0.0245
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.0122 0.1432 0.204
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0245 0.032
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0453 0.583 0.8304
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0049 0.0462 0.5
Schistosoma mansoni intermediate filament proteins 0.003 0.0206 0.0143
Entamoeba histolytica acyl-coA synthetase, putative 0.0049 0.0462 0.5
Brugia malayi MH2 domain containing protein 0.0117 0.1357 0.1908
Echinococcus granulosus dual specificity mitogen activated protein 0.0122 0.1432 0.1432
Echinococcus multilocularis musashi 0.003 0.0206 0.0206
Echinococcus granulosus tumor protein p63 0.0375 0.4798 0.4798
Echinococcus multilocularis tumor protein p63 0.0375 0.4798 0.4798
Loa Loa (eye worm) hypothetical protein 0.054 0.6993 0.996
Schistosoma mansoni hypothetical protein 0.0033 0.0245 0.0182
Loa Loa (eye worm) intermediate filament protein 0.003 0.0206 0.0294
Brugia malayi TAR-binding protein 0.007 0.0743 0.1032
Echinococcus granulosus lamin dm0 0.003 0.0206 0.0206
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0049 0.0462 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0206 0.0294
Mycobacterium ulcerans acyl-CoA synthetase 0.0049 0.0462 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0543 0.7021 0.7021
Echinococcus multilocularis microtubule associated protein 2 0.0767 1 1
Onchocerca volvulus 0.0055 0.0538 0.2107
Loa Loa (eye worm) hypothetical protein 0.054 0.6993 0.996
Echinococcus granulosus lamin 0.003 0.0206 0.0206
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0743 0.1059
Entamoeba histolytica acyl-CoA synthetase, putative 0.0049 0.0462 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.1191 0.1671
Loa Loa (eye worm) hypothetical protein 0.0037 0.0296 0.0422
Echinococcus multilocularis dual specificity mitogen activated protein 0.0149 0.1782 0.1782
Schistosoma mansoni serine/threonine protein kinase 0.0552 0.7146 0.7128
Plasmodium vivax acyl-CoA synthetase, putative 0.0037 0.0296 0.5
Echinococcus multilocularis dual specificity mitogen activated protein 0.0122 0.1432 0.1432
Mycobacterium ulcerans hypothetical protein 0.0049 0.0462 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0049 0.0462 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.1191 0.1696
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0049 0.0462 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0245 0.0245
Loa Loa (eye worm) hypothetical protein 0.0037 0.0296 0.0422
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.0543 0.7021 1
Echinococcus granulosus tar DNA binding protein 0.007 0.0743 0.0743
Loa Loa (eye worm) hypothetical protein 0.0037 0.0296 0.0422
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.1191 0.1671
Schistosoma mansoni hypothetical protein 0.0033 0.0245 0.0182
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0245 0.035
Echinococcus granulosus mitogen-activated protein kinase kinase kinase 9 0.0282 0.3564 0.3564
Leishmania major 4-coumarate:coa ligase-like protein 0.0049 0.0462 0.5
Brugia malayi Stress-activated protein kinase jnk-1 0.0453 0.583 0.8299
Schistosoma mansoni protein kinase 0.0122 0.1432 0.1377
Schistosoma mansoni tar DNA-binding protein 0.007 0.0743 0.0683
Leishmania major 4-coumarate:coa ligase-like protein 0.0049 0.0462 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.0753 0.0693
Loa Loa (eye worm) STE/STE7/MEK4 protein kinase 0.0149 0.1782 0.2538
Plasmodium falciparum acyl-CoA synthetase 0.0037 0.0296 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0049 0.0462 1
Loa Loa (eye worm) RNA binding protein 0.007 0.0743 0.1059
Schistosoma mansoni lamin 0.003 0.0206 0.0143
Schistosoma mansoni tar DNA-binding protein 0.007 0.0743 0.0683
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0049 0.0462 1
Echinococcus multilocularis lamin 0.003 0.0206 0.0206
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0049 0.0462 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1357 0.1932
Schistosoma mansoni tar DNA-binding protein 0.007 0.0743 0.0683
Schistosoma mansoni hypothetical protein 0.0033 0.0245 0.0182
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0543 0.7021 0.7021
Onchocerca volvulus Kinase homolog 0.0149 0.1782 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0245 0.0245
Echinococcus granulosus GPCR family 2 0.0033 0.0245 0.0245
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0282 0.3564 0.3564
Schistosoma mansoni tar DNA-binding protein 0.007 0.0743 0.0683

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.463 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) -5.212 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) -5.182 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) -5.168 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) -5.075 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) -5 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) -5 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) -5 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 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) -5 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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