Detailed information for compound 39685

Basic information

Technical information
  • TDR Targets ID: 39685
  • Name: (1S,7S)-7-amino-N-[(3S)-7-amino-1-(cyclohexyl amino)-1,2-dioxoheptan-3-yl]-7-benzyl-8-oxo-2 ,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazin e-1-carboxamide
  • MW: 526.671 | Formula: C28H42N6O4
  • H donors: 4 H acceptors: 4 LogP: 1.7 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCC[C@@H](C(=O)C(=O)NC1CCCCC1)NC(=O)[C@@H]1CCN2N1C(=O)[C@](CC2)(N)Cc1ccccc1
  • InChi: 1S/C28H42N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-23H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,28+/m0/s1
  • InChiKey: LEDXJZOPJKYUEL-UXWDXCIHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1S,7S)-7-amino-N-[(1S)-5-amino-1-[2-(cyclohexylamino)-2-oxo-acetyl]pentyl]-7-benzyl-8-oxo-2,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
  • (1S,7S)-7-amino-N-[(1S)-5-amino-1-[2-(cyclohexylamino)-1,2-dioxoethyl]pentyl]-7-benzyl-8-oxo-2,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
  • (1S,7S)-7-azanyl-N-[(3S)-7-azanyl-1-(cyclohexylamino)-1,2-dioxo-heptan-3-yl]-8-oxo-7-(phenylmethyl)-2,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
  • (1S,7S)-7-amino-N-[(1S)-5-amino-1-[2-(cyclohexylamino)-2-keto-acetyl]pentyl]-7-benzyl-8-keto-2,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
  • (1S,7S)-7-amino-N-[(3S)-7-amino-1-(cyclohexylamino)-1,2-dioxoheptan-3-yl]-8-oxo-7-(phenylmethyl)-2,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
  • (1S,7S)-7-amino-N-[(1S)-5-amino-1-[2-(cyclohexylamino)-2-oxo-acetyl]pentyl]-8-oxo-7-(phenylmethyl)-2,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
  • (1S,7S)-7-amino-N-[(1S)-5-amino-1-[2-(cyclohexylamino)-1,2-dioxoethyl]pentyl]-8-oxo-7-(phenylmethyl)-2,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
  • (1S,7S)-7-amino-N-[(1S)-5-amino-1-[2-(cyclohexylamino)-2-keto-acetyl]pentyl]-7-(benzyl)-8-keto-2,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
  • (1S,7S)-7-amino-N-[(3S)-7-amino-1-(cyclohexylamino)-1,2-dioxo-heptan-3-yl]-8-oxo-7-(phenylmethyl)-2,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL 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
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2191 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0101 0.2191 0.4673
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0819 0.0819
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0101 0.2191 0.2191
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0052 0.0173 0.0173
Echinococcus multilocularis glutamate receptor 2 0.0052 0.0173 0.0173
Trypanosoma brucei polo-like protein kinase 0.0101 0.2191 1
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0819 0.1747
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0123 0.3085 0.3085
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.2191 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0819 0.0819
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2191 1
Loa Loa (eye worm) RNA binding protein 0.0068 0.0819 0.1747
Onchocerca volvulus 0.0162 0.4689 1
Brugia malayi hypothetical protein 0.0162 0.4689 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0101 0.2191 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.2191 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0088 0.1665 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2191 1
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2191 1
Schistosoma mansoni glutamate receptor NMDA 0.0291 1 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0101 0.2191 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0052 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.0162 0.4689 1
Brugia malayi TAR-binding protein 0.0068 0.0819 0.1747
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0088 0.1665 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0052 0.0173 0.0173
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2191 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0052 0.0173 0.0173
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0819 0.0819
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2191 1
Echinococcus granulosus tar DNA binding protein 0.0068 0.0819 0.0819
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0052 0.0173 0.0173
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0819 0.0819
Chlamydia trachomatis glutamine binding protein 0.0088 0.1665 0.5
Giardia lamblia Kinase, PLK 0.0101 0.2191 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0819 0.0819
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0088 0.1665 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0123 0.3085 0.3085
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0819 0.0819
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0052 0.0173 0.0173
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0819 0.1747
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0819 0.1747
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0291 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0052 0.0173 0.0173
Echinococcus multilocularis nmda type glutamate receptor 0.0123 0.3085 0.3085
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0052 0.0173 0.0173
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0088 0.1665 0.5
Brugia malayi RNA binding protein 0.0068 0.0819 0.1747
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.2191 0.2191
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0052 0.0173 0.0173
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2191 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0101 0.2191 0.4673
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0088 0.1665 0.5
Schistosoma mansoni kinase 0.0051 0.0143 0.0143
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0101 0.2191 0.2191
Echinococcus granulosus glutamate receptor 2 0.0052 0.0173 0.0173

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2000 nM Binding affinity of the compound towards thrombin was determined ChEMBL. 10212123
Ki (binding) = 2000 nM Binding affinity of the compound towards thrombin was determined ChEMBL. 10212123
Kon (binding) ~ 1000000 M-1 s-1 Binding rate constant of the compound towards thrombin was determined ChEMBL. 10212123
k_on (binding) ~ 1000000 M-1 s-1 Binding rate constant of the compound towards thrombin was determined ChEMBL. 10212123

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

1 literature reference was collected for this gene.

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