Detailed information for compound 1663567

Basic information

Technical information
  • TDR Targets ID: 1663567
  • Name: N-[(1R,5S)-8-[2-(4-methylsulfonylpiperazin-1- yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-pr opan-2-ylindazole-3-carboxamide
  • MW: 502.673 | Formula: C25H38N6O3S
  • H donors: 1 H acceptors: 4 LogP: 2.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1nn(c2c1cccc2)C(C)C)N[C@@H]1C[C@@H]2CC[C@H](C1)N2CCN1CCN(CC1)S(=O)(=O)C
  • InChi: 1S/C25H38N6O3S/c1-18(2)31-23-7-5-4-6-22(23)24(27-31)25(32)26-19-16-20-8-9-21(17-19)30(20)15-12-28-10-13-29(14-11-28)35(3,33)34/h4-7,18-21H,8-17H2,1-3H3,(H,26,32)/t19-,20+,21-
  • InChiKey: XXADDAGOQMUQOS-WKCHPHFGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-isopropyl-N-[(1R,5S)-8-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]indazole-3-carboxamide
  • 1-isopropyl-N-[(1R,5S)-8-[2-(4-methylsulfonyl-1-piperazinyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-indazolecarboxamide
  • 1-isopropyl-N-[(1R,5S)-8-[2-(4-mesylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]indazole-3-carboxamide
  • N-[(1R,5S)-8-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-yl-indazole-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Get druggable targets OG5_133042 All targets in OG5_133042
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled 388 aa 314 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis CMGC family protein kinase 0.1278 0.5 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1278 0.5 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.1278 0.5 0.5
Trypanosoma brucei protein kinase, putative 0.1278 0.5 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1278 0.5 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1278 0.5 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1278 0.5 0.5
Echinococcus granulosus mitogen activated protein kinase 0.1278 0.5 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1278 0.5 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.1278 0.5 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1278 0.5 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1278 0.5 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1278 0.5 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1278 0.5 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1278 0.5 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1278 0.5 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.1278 0.5 0.5
Giardia lamblia Kinase, CMGC MAPK 0.1278 0.5 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1278 0.5 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1278 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 8.4 Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation ChEMBL. 22683222
Inhibition (binding) = 9 % Inhibition of human ERG expressed in CHO cells at 3 uM ChEMBL. 22683222
Intrinsic activity (functional) = 88 % Intrinsic activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation relative to 5HT ChEMBL. 22683222
Ki (binding) = 7.9 Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells ChEMBL. 22683222
Kp (ADMET) = 31 ucm/s Permeability across human Caco2 cells ChEMBL. 22683222

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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