Detailed information for compound 1236956

Basic information

Technical information
  • TDR Targets ID: 1236956
  • Name: 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3, 4-d]pyridazin-7-yl]-N-[(4-fluorophenyl)methyl ]piperidine-4-carboxamide
  • MW: 492.976 | Formula: C26H26ClFN6O
  • H donors: 1 H acceptors: 4 LogP: 4.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CNC(=O)C1CCN(CC1)c1nnc(c2c1nn(c2C)c1ccc(cc1)Cl)C
  • InChi: 1S/C26H26ClFN6O/c1-16-23-17(2)34(22-9-5-20(27)6-10-22)32-24(23)25(31-30-16)33-13-11-19(12-14-33)26(35)29-15-18-3-7-21(28)8-4-18/h3-10,19H,11-15H2,1-2H3,(H,29,35)
  • InChiKey: NFKYIONTPXGPAY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-(4-chlorophenyl)-3,4-dimethyl-pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
  • 1-[2-(4-chlorophenyl)-3,4-dimethyl-7-pyrazolo[3,4-d]pyridazinyl]-N-[(4-fluorophenyl)methyl]-4-piperidinecarboxamide
  • 1-[2-(4-chlorophenyl)-3,4-dimethyl-pyrazolo[3,4-d]pyridazin-7-yl]-N-(4-fluorobenzyl)isonipecotamide
  • E859-0694
  • NCGC00125981-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0109 0.053 0.053
Loa Loa (eye worm) hypothetical protein 0.0181 0.2465 0.2043
Brugia malayi celfurPC protein 0.0373 0.7602 0.719
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0463 1 1
Schistosoma mansoni furin-1 (S08 family) 0.0201 0.2995 0.2995
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0109 0.053 0.1032
Loa Loa (eye worm) endoprotease bli-4 0.0463 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0109 0.053 0.1032
Echinococcus multilocularis 0.0373 0.7602 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0281 0.5137 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1465 0.0987
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0281 0.5137 1
Brugia malayi proprotein convertase 2 0.0291 0.5393 0.4602
Giardia lamblia High cysteine membrane protein Group 2 0.0172 0.2209 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0291 0.5393 0.4602
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1465 0.0987
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Echinococcus granulosus furin 0.0463 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0109 0.053 0.1032
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0281 0.5137 0.6515
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0281 0.5137 0.4865
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0109 0.053 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0109 0.053 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0109 0.053 0.1032
Echinococcus multilocularis neuroendocrine convertase 2 0.0291 0.5393 0.6877
Echinococcus granulosus neuroendocrine convertase 2 0.0291 0.5393 0.5135

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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