Detailed information for compound 279256

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 266.406 | Formula: C13H22N4S
  • H donors: 2 H acceptors: 0 LogP: 2.43 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NN/C(=N\N=C(/C12CC3CC(C2)CC(C1)C3)\C)/S
  • InChi: 1S/C13H22N4S/c1-8(16-17-12(18)15-14)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-7,14H2,1H3,(H2,15,17,18)/b16-8-
  • InChiKey: LUVJJAUBJQIMFV-PXNMLYILSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.1834 0.2882 0.2882
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.3852 1 1
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.1261 0.0861 0.0861
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.1716 0.2467 0.2467
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.3852 1 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.1834 0.2882 0.2882
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1261 0.0861 0.0861
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 0.2054 0.3657 0.3657
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1261 0.0861 0.0861
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.2733 0.6053 0.6053
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.1261 0.0861 0.0861
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.1834 0.2882 0.2882
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.1261 0.0861 0.0861
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.1834 0.2882 0.2882
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.3852 1 1
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.2733 0.6053 0.6053
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1261 0.0861 0.0861
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.3852 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.1716 0.2467 0.2467
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.1261 0.0861 0.0861
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.2733 0.6053 0.6053
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.1261 0.0861 0.0861
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.3852 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 7 uM Tested for effective concentration required to protect MT-4 cells against the cytopathicity of HIV-2(ROD) ChEMBL. 11858989
EC50 (functional) > 7 uM Tested for effective concentration required to protect MT-4 cells against the cytopathicity of HIV-2(ROD) ChEMBL. 11858989
EC50 (functional) = 7.1 uM Tested for cytotoxic concentration required to reduce the viability of MT-4 cells by 50% ChEMBL. 11858989
EC50 (functional) = 7.1 uM Tested for cytotoxic concentration required to reduce the viability of MT-4 cells by 50% ChEMBL. 11858989
GI50 (functional) = 14.7 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line K562 ChEMBL. 11858989
GI50 (functional) = 14.7 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line K562 ChEMBL. 11858989
GI50 (functional) = 20.5 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line HuT78 ChEMBL. 11858989
GI50 (functional) = 20.5 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line HuT78 ChEMBL. 11858989
GI50 (functional) = 22.2 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line MOLT-4 ChEMBL. 11858989
GI50 (functional) = 22.2 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line MOLT-4 ChEMBL. 11858989
GI50 (functional) = 36.8 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line CCRF-CEM ChEMBL. 11858989
GI50 (functional) = 36.8 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line CCRF-CEM ChEMBL. 11858989
GI50 (functional) = 48.7 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line HL60 ChEMBL. 11858989
GI50 (functional) = 48.7 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line HL60 ChEMBL. 11858989
GI50 (functional) = 94.2 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line RPMI8226 ChEMBL. 11858989
GI50 (functional) = 94.2 uM Tested for the inhibitory concentration against cell growth of human leukemic cell line RPMI8226 ChEMBL. 11858989
LC50 (functional) > 7 uM Tested for effective concentration required to protect MT-4 cells against the cytopathicity of HIV-1(IIIB) ChEMBL. 11858989
LC50 (functional) > 7 uM Tested for effective concentration required to protect MT-4 cells against the cytopathicity of HIV-1(IIIB) ChEMBL. 11858989
LC50 (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell growth of RPMI8226 multiple myeloma using MTT assay ChEMBL. 11858989
LC50 (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell growth of K562 chronic myeloid leukemia using MTT assay ChEMBL. 11858989
LC50 (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell growth of HL60 acute myeloid leukemia using MTT assay ChEMBL. 11858989
LC50 (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell growth of RPMI8226 multiple myeloma using MTT assay ChEMBL. 11858989
LC50 (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell growth of K562 chronic myeloid leukemia using MTT assay ChEMBL. 11858989
LC50 (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell growth of HL60 acute myeloid leukemia using MTT assay ChEMBL. 11858989
MCC (functional) > 20 ug ml-1 Tested for cytotoxic activity in human embryonic lung fibroblast (HEL) ChEMBL. 11858989
MCC (functional) > 20 ug ml-1 Tested for cytotoxic activity in human embryonic lung fibroblast (HEL) ChEMBL. 11858989
MCC (functional) > 80 ug ml-1 Tested for cytotoxic activity in human embryonic skin muscle fibroblast (E6SM) ChEMBL. 11858989
MCC (functional) = 80 ug ml-1 Tested for cytotoxic activity in human epithelial cell line (HeLa) ChEMBL. 11858989
MCC (functional) = 80 ug ml-1 Tested for cytotoxic activity in African green monkey kidney cells (Vero) ChEMBL. 11858989
MCC (functional) > 80 ug ml-1 Tested for cytotoxic activity in human embryonic skin muscle fibroblast (E6SM) ChEMBL. 11858989
MCC (functional) = 80 ug ml-1 Tested for cytotoxic activity in human epithelial cell line (HeLa) ChEMBL. 11858989
MIC (functional) > 5 ug ml-1 Tested for antiviral activity against human cytomegalovirus (AD-169) in human embryonic lung fibroblasts ChEMBL. 11858989
MIC (functional) > 5 ug ml-1 Tested for antiviral activity against human cytomegalovirus (AD-169) in human embryonic lung fibroblasts ChEMBL. 11858989
MIC (functional) = 10.5 ug ml-1 Tested for antiviral activity against thymidine kinase wild type Varicella zoster virus in human embryonic lung fibroblast ChEMBL. 11858989
MIC (functional) = 10.5 ug ml-1 Tested for antiviral activity against thymidine kinase wild type Varicella zoster virus in human embryonic lung fibroblast ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 Antiviral activity against thymidine kinase-deficient (TK-HSV-1)virus in E6SM cell line(human embryonic skin-muscle fibroblasts) ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 Tested for antiviral activity against thymidine kinase-deficient (TK-HSV-2G) virus in E6SM cell line(human embryonic skin-muscle fibroblasts) ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 Tested for antiviral activity against vaccinia virus in human embryonic skin muscle fibroblast ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 The compound was tested for antiviral activity against VSV-virus in human epithelial cells ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 Tested for antiviral activity against VSV-virus in human embryonic skin muscle fibroblasts ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 Tested for antiviral activity against coxsackie-B4 virus in human epithelial cell line ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 Antiviral activity against thymidine kinase-deficient (TK-HSV-1)virus in E6SM cell line(human embryonic skin-muscle fibroblasts) ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 Tested for antiviral activity against thymidine kinase-deficient (TK-HSV-2G) virus in E6SM cell line(human embryonic skin-muscle fibroblasts) ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 Tested for antiviral activity against vaccinia virus in human embryonic skin muscle fibroblast ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 The compound was tested for antiviral activity against VSV-virus in human epithelial cells ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 Tested for antiviral activity against VSV-virus in human embryonic skin muscle fibroblasts ChEMBL. 11858989
MIC (functional) > 16 ug ml-1 Tested for antiviral activity against coxsackie-B4 virus in human epithelial cell line ChEMBL. 11858989
MIC (functional) > 20 ug ml-1 Tested for antiviral activity against thymidine kinase deficient Varicella zoster virus in human embryonic lung fibroblasts ChEMBL. 11858989
MIC (functional) > 20 ug ml-1 Tested for antiviral activity against thymidine kinase deficient Varicella zoster virus in human embryonic lung fibroblasts ChEMBL. 11858989
MIC (functional) > 80 ug ml-1 Tested for antiviral activity against coxsackie B-4 virus in African green monkey kidney cell (Vero) ChEMBL. 11858989
MIC (functional) > 80 ug ml-1 Tested for antiviral activity against Sindbis virus in African green monkey kidney cell (Vero) ChEMBL. 11858989
MIC (functional) > 80 ug ml-1 Tested for antiviral activity against Reo-1 virus in African green monkey kidney cell (Vero) ChEMBL. 11858989
MIC (functional) > 80 ug ml-1 Tested for antiviral activity against parainfluenza virus in african green monkey kidney cell (Vero) ChEMBL. 11858989
MIC (functional) > 80 ug ml-1 Tested for antiviral activity against Punta toro virus in African green monkey kidney cell (Vero) ChEMBL. 11858989
MIC (functional) > 3759 ug ml-1 Tested for the antimicrobial activity against S. aureus ATCC 6538 ChEMBL. 11858989
MIC (functional) > 3759 ug ml-1 Tested for the antimicrobial activity against S. epidermidis ATCC 12228 ChEMBL. 11858989
MIC (functional) > 3759 ug ml-1 Tested for the antimicrobial activity against S. homonis ATCC 27844 ChEMBL. 11858989
MIC (functional) > 3759 ug ml-1 Tested for the antimicrobial activity against Klebsiella pneumoniae ATCC 13883 ChEMBL. 11858989
MIC (functional) > 3759 ug ml-1 Tested for the antimicrobial activity against Escherichia coli ATCC 25922 ChEMBL. 11858989
MIC (functional) > 3759 ug ml-1 Tested for the antimicrobial activity against Escherichia coli ATCC 25922 ChEMBL. 11858989
MIC (functional) > 16 uM Tested for antiviral activity against herpes simplex virus type 1(KOS) in E6SM cell line(human embryonic skin-muscle fibroblasts) ChEMBL. 11858989
MIC (functional) > 16 uM Tested for antiviral activity against herpes simplex virus type 1(KOS) in E6SM cell line(human embryonic skin-muscle fibroblasts) ChEMBL. 11858989
TGI (functional) = 68.4 uM Tested for the inhibitory concentration against cell growth of K562 chronic myeloid leukemia using MTT assay ChEMBL. 11858989
TGI (functional) = 68.4 uM Tested for the inhibitory concentration against cell growth of K562 chronic myeloid leukemia using MTT assay ChEMBL. 11858989
TGI (functional) = 92 uM Tested for the inhibitory concentration against cell growth of HL60 acute myeloid leukemia using MTT assay ChEMBL. 11858989
TGI (functional) = 92 uM Tested for the inhibitory concentration against cell growth of HL60 acute myeloid leukemia using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the inhibitory concentration against cell growth of Tcell leukemic cell line CCRF-CEM using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the inhibitory concentration against cell growth of Tcell leukemic cell line MOLT-4 using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the inhibitory concentration against cell growth of HuT78 T lymphoma using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the inhibitory concentration against cell growth of RPM18226 multiple myeloma using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell growth of T cell leukemia cell line CCRF-CEM using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell grwoth of T cell leukemia cell line MOLT-4 using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell growth of HuT78 T lymphoma using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the inhibitory concentration against cell growth of Tcell leukemic cell line CCRF-CEM using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the inhibitory concentration against cell growth of Tcell leukemic cell line MOLT-4 using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the inhibitory concentration against cell growth of HuT78 T lymphoma using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the inhibitory concentration against cell growth of RPM18226 multiple myeloma using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell growth of T cell leukemia cell line CCRF-CEM using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell grwoth of T cell leukemia cell line MOLT-4 using MTT assay ChEMBL. 11858989
TGI (functional) = 100 uM Tested for the concentration required to reduce the viability of leukemia cells by 50% against cell growth of HuT78 T lymphoma using MTT assay ChEMBL. 11858989

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11858989

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

1 literature reference was collected for this gene.

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