Detailed information for compound 1818162
Basic information
Technical information
- Name: Unnamed compound
- MW: 419.483 | Formula: C21H25N9O
-
H donors: 4
H acceptors: 4
LogP: 1.15
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: NCCN(c1ccc(cc1NC(=O)C)Nc1cc(NC2CC2)n2c(n1)c(C#N)cn2)C
- InChi: 1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
- InChiKey: FBMJGDCKBKUMJF-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma cruzi | casein kinase II, alpha chain, putative | casein kinase 2, alpha prime polypeptide | 350 aa | 319 aa | 50.2 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | death-associated protein kinase 2 | 370 aa | 312 aa | 21.8 % |
| Trypanosoma cruzi | casein kinase II, alpha chain, putative | casein kinase 2, alpha 1 polypeptide | 391 aa | 316 aa | 51.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | CMGC family protein kinase | 0.0226 | 0.0363 | 1 |
| Echinococcus granulosus | dual specificity | 0.0226 | 0.0363 | 0.0555 |
| Toxoplasma gondii | cell-cycle-associated protein kinase DYRK2, putative | 0.0226 | 0.0363 | 1 |
| Echinococcus granulosus | homeodomain interacting protein kinase 3 | 0.0646 | 0.5501 | 0.8405 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0226 | 0.0363 | 1 |
| Brugia malayi | Dual-specificity tyrosine-phosphorylation regulated kinase 2 | 0.0226 | 0.0363 | 0.066 |
| Trypanosoma brucei | dual specificity tyrosine-phosphorylation-regulated kinase 2, putative | 0.0226 | 0.0363 | 0.5586 |
| Trypanosoma cruzi | dual specificity tyrosine-phosphorylation-regulated kinase 2, putative | 0.0226 | 0.0363 | 0.5586 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.025 | 0.065 | 0.1181 |
| Giardia lamblia | Kinase, CMGC DYRK | 0.0226 | 0.0363 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.025 | 0.065 | 0.1181 |
| Echinococcus multilocularis | dual specificity | 0.0226 | 0.0363 | 0.0363 |
| Trypanosoma brucei | CMGC/DYRK protein kinase, putative | 0.025 | 0.065 | 1 |
| Plasmodium falciparum | casein kinase 2, alpha subunit | 0.0196 | 0 | 0.5 |
| Brugia malayi | Protein kinase domain containing protein | 0.025 | 0.065 | 0.1181 |
| Entamoeba histolytica | protein kinase, putative | 0.025 | 0.065 | 0.1181 |
| Plasmodium vivax | unspecified product | 0.0196 | 0 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0226 | 0.0363 | 1 |
| Echinococcus multilocularis | dual specificity | 0.025 | 0.065 | 0.065 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0226 | 0.0363 | 0.066 |
| Loa Loa (eye worm) | hypothetical protein | 0.0214 | 0.0221 | 0.0402 |
| Trypanosoma cruzi | CMGC/DYRK protein kinase, putative | 0.025 | 0.065 | 1 |
| Plasmodium vivax | casein kinase 2, alpha subunit, putative | 0.0196 | 0 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0226 | 0.0363 | 1 |
| Echinococcus granulosus | dual specificity | 0.0226 | 0.0363 | 0.0555 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0226 | 0.0363 | 0.066 |
| Echinococcus granulosus | dual specificity | 0.0226 | 0.0363 | 0.0555 |
| Trypanosoma cruzi | CMGC/DYRK protein kinase, putative | 0.025 | 0.065 | 1 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK1 protein kinase | 0.025 | 0.065 | 0.1181 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.025 | 0.065 | 0.1181 |
| Echinococcus multilocularis | homeodomain interacting protein kinase 3 | 0.0646 | 0.5501 | 0.5501 |
| Loa Loa (eye worm) | CMGC/DYRK/HIPK protein kinase | 0.0646 | 0.5501 | 1 |
| Echinococcus granulosus | dual specificity | 0.025 | 0.065 | 0.0993 |
| Loa Loa (eye worm) | hypothetical protein | 0.0214 | 0.0221 | 0.0402 |
| Brugia malayi | Homeodomain interacting protein kinase protein 1 | 0.0646 | 0.5501 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0226 | 0.0363 | 0.066 |
| Entamoeba histolytica | hypothetical protein | 0.025 | 0.065 | 0.1181 |
| Echinococcus granulosus | death associated protein kinase 1 | 0.0732 | 0.6545 | 1 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK2 protein kinase | 0.0226 | 0.0363 | 0.066 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0646 | 0.5501 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0226 | 0.0363 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0646 | 0.5501 | 1 |
| Leishmania major | serine/threonine-protein kinase, putative,protein kinase, putative | 0.025 | 0.065 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0226 | 0.0363 | 1 |
| Echinococcus multilocularis | dual specificity | 0.0226 | 0.0363 | 0.0363 |
| Echinococcus multilocularis | dual specificity | 0.0226 | 0.0363 | 0.0363 |
| Leishmania major | protein kinase, putative,dual-specificity protein kinase, putative | 0.0226 | 0.0363 | 0.5586 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (ADMET) | = 0.9 % | Toxicity in Ncr nu/nu mouse xenografted with human SW620 cells harboring APC mutation assessed as reduction in body weight at 30 mg/kg, ip measured on day 25 | ChEMBL. | 26985319 |
| CL (ADMET) | = 7 microL/min/mg | Intrinsic clearance in human liver microsomes | ChEMBL. | 26985319 |
| GI50 (functional) | = 0.009 uM | Antiproliferative activity against human HCT116 cells after 72 hrs by Alamar blue assay | ChEMBL. | 24900617 |
| IC50 (binding) | < 0.003 mM | Inhibition of N-terminal 6 X His-tagged recombinant human full length Casein Kinase 2 alpha subunit expressed in Sf21 insect cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by fluorescence-based assay | ChEMBL. | 24900617 |
| IC50 (binding) | = 10 nM | Inhibition of Dapk3 (unknown origin) at by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | = 10 nM | Inhibition of Dapk2 (unknown origin) by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | < 0.003 uM | Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay | ChEMBL. | 26985319 |
| IC50 (binding) | = 0.004 uM | Inhibition of CK2 in human DLD1 HA-myr-AKT1 cells assessed as suppression of AKTser129 phosphorylation after 3 to 24 hrs by Western blot analysis | ChEMBL. | 26985319 |
| IC50 (binding) | = 0.04 uM | Inhibition of Dyrk4 (unknown origin) by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | = 0.04 uM | Inhibition of Dyrk3 (unknown origin) by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | = 0.04 uM | Inhibition of Dyrk2 (unknown origin) by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | = 0.04 uM | Inhibition of Dyrk1b (unknown origin) by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | = 0.04 uM | Inhibition of Dyrk1a (unknown origin) by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | = 0.04 uM | Inhibition of Hipk4 (unknown origin) by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | = 0.04 uM | Inhibition of Hipk3 (unknown origin) by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | = 0.04 uM | Inhibition of Hipk2 (unknown origin) by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | = 0.04 uM | Inhibition of Hipk1 (unknown origin) by quantitative PCR | ChEMBL. | 26985319 |
| IC50 (binding) | > 100 uM | Inhibition of human ERG expressed in CHO cells by patch clamp assay | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Dapk3 (unknown origin) at 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Dapk2 (unknown origin) at 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Dyrk4 (unknown origin) at 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Dyrk3 (unknown origin) at 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Dyrk2 (unknown origin) 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Dyrk1b (unknown origin) 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Dyrk1a (unknown origin) at 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Hipk4 (unknown origin) at 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Hipk3 (unknown origin) at 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Hipk2 (unknown origin) at 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | > 50 % | Inhibition of Hipk1 (unknown origin) at 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Inhibition (binding) | = 74 % | Inhibition of BMPR1b (unknown origin) at 0.1 uM by quantitative PCR | ChEMBL. | 26985319 |
| Kd (binding) | = 0.00025 /s | Binding affinity to His-tagged recombinant human CK2alpha assessed as dissociation rate | ChEMBL. | 26985319 |
| Kd (binding) | = 6.33 pM | Binding affinity to His-tagged recombinant human CK2alpha (6 to 335 residues) after 50 to 116.7 mins by surface plasmon resonance assay | ChEMBL. | 26985319 |
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.
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
- ChEMBL: CHEMBL3103192
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.