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

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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