Detailed information for compound 1989423
Basic information
Technical information
- Name: Unnamed compound
- MW: 357.473 | Formula: C18H23N5OS
-
H donors: 2
H acceptors: 3
LogP: 0.95
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CSc1ncc2c(n1)c1c(CC2)c(cn1[C@@H]1CC[C@@H](CC1)N)C(=O)N
- InChi: 1S/C18H23N5OS/c1-25-18-21-8-10-2-7-13-14(17(20)24)9-23(16(13)15(10)22-18)12-5-3-11(19)4-6-12/h8-9,11-12H,2-7,19H2,1H3,(H2,20,24)/t11-,12+
- InChiKey: BRAYMNJVFKIQLD-TXEJJXNPSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TTK protein kinase | Starlite/ChEMBL | No references |
| Homo sapiens | Pim-1 proto-oncogene, serine/threonine kinase | Starlite/ChEMBL | No references |
| Homo sapiens | Pim-2 proto-oncogene, serine/threonine kinase | Starlite/ChEMBL | No references |
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 brucei | protein lipid droplet kinase (LDK) | Pim-2 proto-oncogene, serine/threonine kinase | 311 aa | 278 aa | 28.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | lysine specific demethylase 5A | 0.003 | 0.0303 | 0.0303 |
| Brugia malayi | Serine/threonine-protein kinase Pim-3 | 0.0194 | 1 | 1 |
| Schistosoma mansoni | jumonji domain containing protein | 0.0063 | 0.2308 | 0.2308 |
| Echinococcus granulosus | proto oncogene serine:threonine protein kinase | 0.0194 | 1 | 1 |
| Schistosoma mansoni | jumonji/arid domain-containing protein | 0.003 | 0.0303 | 0.0303 |
| Loa Loa (eye worm) | CAMK/PIM protein kinase | 0.0194 | 1 | 1 |
| Toxoplasma gondii | PHD-finger domain-containing protein | 0.0024 | 0 | 0.5 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0024 | 0 | 0.5 |
| Loa Loa (eye worm) | CAMK/PIM protein kinase | 0.0194 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0042 | 0.1023 | 0.1023 |
| Brugia malayi | jmjC domain containing protein | 0.003 | 0.0303 | 0.0303 |
| Echinococcus multilocularis | jumonji domain containing protein | 0.0034 | 0.0564 | 0.0564 |
| Echinococcus multilocularis | proto oncogene serine:threonine protein kinase | 0.0194 | 1 | 1 |
| Brugia malayi | jmjC domain containing protein | 0.008 | 0.3278 | 0.3278 |
| Giardia lamblia | Kinase, TTK | 0.0088 | 0.3774 | 1 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.01 | 0.4459 | 0.4459 |
| Echinococcus granulosus | Transcription factor JmjC domain containing protein | 0.008 | 0.3278 | 0.3278 |
| Plasmodium falciparum | phd finger protein, putative | 0.0024 | 0 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0088 | 0.3774 | 0.5 |
| Echinococcus granulosus | lysine specific demethylase 5A | 0.003 | 0.0303 | 0.0303 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0028 | 0.0243 | 0.0243 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0088 | 0.3774 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0042 | 0.1023 | 0.1023 |
| Onchocerca volvulus | Dual specificity protein kinase TTK homolog | 0.0088 | 0.3774 | 0.3774 |
| Loa Loa (eye worm) | jmjC domain-containing protein | 0.005 | 0.1534 | 0.1534 |
| Loa Loa (eye worm) | TTK protein kinase | 0.0088 | 0.3774 | 0.3774 |
| Schistosoma mansoni | dual specificity serine/threonine tyrosine kinase | 0.0088 | 0.3774 | 0.3774 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0042 | 0.1023 | 0.1023 |
| Echinococcus granulosus | jumonji domain containing protein | 0.0034 | 0.0564 | 0.0564 |
| Loa Loa (eye worm) | jmjC domain-containing protein | 0.003 | 0.0303 | 0.0303 |
| Schistosoma mansoni | jumonji/arid domain-containing protein | 0.003 | 0.0303 | 0.0303 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.01 | 0.4459 | 0.4459 |
| Brugia malayi | Protein kinase domain containing protein | 0.0088 | 0.3774 | 0.3774 |
| Schistosoma mansoni | hypothetical protein | 0.0028 | 0.0243 | 0.0243 |
| Brugia malayi | MH2 domain containing protein | 0.01 | 0.4459 | 0.4459 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0194 | 1 | 1 |
| Echinococcus granulosus | dual specificity serine:threonine tyrosine | 0.0088 | 0.3774 | 0.3774 |
| Echinococcus multilocularis | Transcription factor, JmjC domain containing protein | 0.008 | 0.3278 | 0.3278 |
| Onchocerca volvulus | Serine\/threonine protein kinase homolog | 0.0194 | 1 | 1 |
| Echinococcus multilocularis | dual specificity serine:threonine tyrosine | 0.0088 | 0.3774 | 0.3774 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0243 | 0.0243 |
| Loa Loa (eye worm) | hypothetical protein | 0.0042 | 0.1029 | 0.1029 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0042 | 0.1023 | 0.1023 |
| Toxoplasma gondii | PHD-finger domain-containing protein | 0.0024 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 5 nM | BindingDB_Patents: Trans-Phosphorylation Assay. Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by beta -counting.Reagents/Assay ConditionsDowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 18 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.After three washes as above over a couple of days, the resin is allowed to settle and two volumes (wrt the resin volume) of 150 mM sodium formate buffer are added. | ChEMBL. | No reference |
| IC50 (binding) | = 5 nM | BindingDB_Patents: Trans-Phosphorylation Assay. Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by beta -counting.Reagents/Assay ConditionsDowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 18 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.After three washes as above over a couple of days, the resin is allowed to settle and two volumes (wrt the resin volume) of 150 mM sodium formate buffer are added. | ChEMBL. | No reference |
| IC50 (binding) | = 7 nM | BindingDB_Patents: Kinase Inhibition Assay. The buffer for PIM-2 assay was composed of HEPES 50 mM, at pH 7.5, with 1 mM MgCl2, 1 mM DTT, 3 microM Na3VO4, and 0.2 mg/mL BSAFull-length human PIM-2 was expressed and purified as described in Fedorov O, et al., PNAS 2007 104, 51, 20523-28.Assay Conditions (Final Concentrations)Enzyme concentration=1.5 nMAktide substrate (Chemical Abstract Service Registry Number 324029-01-8)=5 microMATP=4 microM33P-γ-ATP=1 nM. | ChEMBL. | No reference |
| IC50 (binding) | = 1550 nM | BindingDB_Patents: Trans-Phosphorylation Assay. Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity. Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by beta -counting.Reagents/Assay Conditionsi. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 18 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.After three washes as above over a couple of days, the resin is allowed to settle and two volumes (wrt the resin volume) of 150 mM sodium formate buffer are added. | ChEMBL. | No reference |
| IC50 (binding) | = 1550 nM | BindingDB_Patents: Trans-Phosphorylation Assay. Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity. Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by beta -counting.Reagents/Assay Conditionsi. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 18 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.After three washes as above over a couple of days, the resin is allowed to settle and two volumes (wrt the resin volume) of 150 mM sodium formate buffer are added. | 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.
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: CHEMBL3703183
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.