Detailed information for compound 1989981

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.606 | Formula: C25H37N7O3
  • H donors: 3 H acceptors: 3 LogP: 3.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1N1CCN(CC1)C)Nc1nc(NC2CCOCC2)c(nc1C(=O)N)C(C)C
  • InChi: 1S/C25H37N7O3/c1-16(2)21-24(27-17-7-13-35-14-8-17)30-25(22(29-21)23(26)33)28-18-5-6-19(20(15-18)34-4)32-11-9-31(3)10-12-32/h5-6,15-17H,7-14H2,1-4H3,(H2,26,33)(H2,27,28,30)
  • InChiKey: XNHPFRKBDONKHT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL No references
Homo sapiens ret proto-oncogene Starlite/ChEMBL No references
Homo sapiens ROS proto-oncogene 1, receptor tyrosine kinase Starlite/ChEMBL No references
Homo sapiens anaplastic lymphoma receptor tyrosine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_135644 All targets in OG5_135644
Echinococcus granulosus tyrosine protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Echinococcus multilocularis tyrosine protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135644 All targets in OG5_135644
Loa Loa (eye worm) TK/ALK protein kinase Get druggable targets OG5_132231 All targets in OG5_132231
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132231 All targets in OG5_132231
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132231 All targets in OG5_132231
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 Protein kinase domain containing protein 0.029 0.5348 0.9853
Echinococcus multilocularis tyrosine protein kinase 0.0294 0.5427 0.5427
Loa Loa (eye worm) hypothetical protein 0.025 0.4503 0.8297
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0124 0.0385
Schistosoma mansoni hypothetical protein 0.0188 0.3215 1
Leishmania major mitochondrial DNA polymerase beta 0.0335 0.6285 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0335 0.6285 1
Echinococcus granulosus tyrosine protein kinase 0.0294 0.5427 0.5427
Echinococcus multilocularis neuropeptide s receptor 0.0514 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0124 0.0124
Echinococcus granulosus neuropeptide receptor A26 0.0514 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0177 0.2975 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0124 0.0124
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0159 0.2601 0.3871
Echinococcus multilocularis neuropeptide receptor A26 0.0514 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0057 0.0489 0.0358
Onchocerca volvulus 0.004 0.0121 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0335 0.6285 1
Echinococcus granulosus geminin 0.0188 0.3215 0.3215
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0159 0.2601 0.3871
Loa Loa (eye worm) TK protein kinase 0.0294 0.5427 1
Brugia malayi hypothetical protein 0.004 0.0124 0.0228
Brugia malayi Protein kinase domain containing protein 0.0294 0.5427 1
Echinococcus multilocularis geminin 0.0188 0.3215 0.3215
Mycobacterium ulcerans hypothetical protein 0.0177 0.2975 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0124 0.0385
Loa Loa (eye worm) TK/ALK protein kinase 0.029 0.5346 0.985
Entamoeba histolytica hypothetical protein 0.004 0.0124 0.5
Entamoeba histolytica hypothetical protein 0.004 0.0124 0.5
Toxoplasma gondii hypothetical protein 0.0054 0.0419 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0335 0.6285 1
Entamoeba histolytica hypothetical protein 0.004 0.0124 0.5
Schistosoma mansoni hypothetical protein 0.0188 0.3215 1
Loa Loa (eye worm) hypothetical protein 0.0288 0.5294 0.9755
Entamoeba histolytica hypothetical protein 0.004 0.0124 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.29 nM BindingDB_Patents: Inhibition Assay. A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Example 5, except that the ATP concentration in the mixed solution of ATP and substrate peptide (Caliper) was 50 uM. Test Example 5: A partial protein of only a kinase domain of RET protein was purchased from Carna Biosciences Inc., Japan. The phosphorylation activity toward a peptide substrate was investigated using an EZ reader (Caliper). Test compounds were each mixed with a protein solution to give 8 final concentrations from 100 nM to 0.03 nM, followed by addition of a mixed liquid of ATP and substrate peptide (Caliper) and reaction for 30 minutes. The ATP concentration used was 100 µM. A reaction liquid which contained protein but no test compound (in which the solvent DMSO alone was added at 0.8% in place of the test compound) was prepared, followed by reaction in the same manner with or without ATP addition. ChEMBL. No reference
IC50 (binding) = 0.49 nM BindingDB_Patents: Inhibition Assay. A partial protein of only a kinase domain of FLT3 protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Example 5. Test Example 5: A partial protein of only a kinase domain of RET protein was purchased from Carna Biosciences Inc., Japan. The phosphorylation activity toward a peptide substrate was investigated using an EZ reader (Caliper). Test compounds were each mixed with a protein solution to give 8 final concentrations from 100 nM to 0.03 nM, followed by addition of a mixed liquid of ATP and substrate peptide (Caliper) and reaction for 30 minutes. The ATP concentration used was 100 µM. A reaction liquid which contained protein but no test compound (in which the solvent DMSO alone was added at 0.8% in place of the test compound) was prepared, followed by reaction in the same manner with or without ATP addition. ChEMBL. No reference
IC50 (binding) = 0.49 nM BindingDB_Patents: Inhibition Assay. A partial protein of only a kinase domain of FLT3 protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Example 5. Test Example 5: A partial protein of only a kinase domain of RET protein was purchased from Carna Biosciences Inc., Japan. The phosphorylation activity toward a peptide substrate was investigated using an EZ reader (Caliper). Test compounds were each mixed with a protein solution to give 8 final concentrations from 100 nM to 0.03 nM, followed by addition of a mixed liquid of ATP and substrate peptide (Caliper) and reaction for 30 minutes. The ATP concentration used was 100 µM. A reaction liquid which contained protein but no test compound (in which the solvent DMSO alone was added at 0.8% in place of the test compound) was prepared, followed by reaction in the same manner with or without ATP addition. ChEMBL. No reference
IC50 (binding) = 1.4 nM BindingDB_Patents: Inhibition Assay. A recombinant retrovirus was created from expression plasmid FLAG-EML4-ALKv1/pMX-iresCD8 in which cDNA for EMLA-ALK fusion protein v1 was integrated, and injected into mouse lymphoid cell line BA/F3 cells. Using a magnetic bead reagent for cell separation and a purification column (anti-CD8 monoclonal antibody immobilized on magnetic beads and a MiniMACS purification column; both are products of MilteDyi Biotec Inc.), cell surface CD8-expressing cells were purified to establish EML4-ALK fusion protein v1-expressing BA/F3 cells. From the cells, EML4-ALK fusion protein v1 was purified and subjected to kinase activity evaluation. EML4-ALK fusion protein v1 was investigated for its phosphorylation activity toward a peptide substrate by using a kinase activity detection kit (HTRF KinEASE-TK; Cisbio Inc.). Test compounds were each added to a reaction solution containing the enzyme protein to give 8 final concentrations from 1000 nM to 0.3 nM, followed by addition of ATP. ChEMBL. No reference
IC50 (binding) = 3.6 nM BindingDB_Patents: Inhibition Assay. A partial protein of only a kinase domain of RET protein was purchased from Carna Biosciences Inc., Japan. The phosphorylation activity toward a peptide substrate was investigated using an EZ reader (Caliper). Test compounds were each mixed with a protein solution to give 8 final concentrations from 100 nM to 0.03 nM, followed by addition of a mixed liquid of ATP and substrate peptide (Caliper) and reaction for 30 minutes. The ATP concentration used was 100 µM. A reaction liquid which contained protein but no test compound (in which the solvent DMSO alone was added at 0.8% in place of the test compound) was prepared, followed by reaction in the same manner with or without ATP addition. In the absence of the test compound, the phosphorylation peptide peak without ATP addition and with ATP addition was assumed to be 100% inhibition and 0% inhibition, respectively. ChEMBL. No reference
IC50 (binding) = 3.6 nM BindingDB_Patents: Inhibition Assay. A partial protein of only a kinase domain of RET protein was purchased from Carna Biosciences Inc., Japan. The phosphorylation activity toward a peptide substrate was investigated using an EZ reader (Caliper). Test compounds were each mixed with a protein solution to give 8 final concentrations from 100 nM to 0.03 nM, followed by addition of a mixed liquid of ATP and substrate peptide (Caliper) and reaction for 30 minutes. The ATP concentration used was 100 µM. A reaction liquid which contained protein but no test compound (in which the solvent DMSO alone was added at 0.8% in place of the test compound) was prepared, followed by reaction in the same manner with or without ATP addition. In the absence of the test compound, the phosphorylation peptide peak without ATP addition and with ATP addition was assumed to be 100% inhibition and 0% inhibition, respectively. 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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