Compound Detail
CHEMBL178737
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
Basic Information
| ChEMBL ID | CHEMBL178737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INJUVNWOFHYUIN-UHFFFAOYSA-N |
24
Targets
28
Activities
2
Assay Types
2
PK Parameters
19
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
2.12
ALogP
7
HBA
1
HBD
101.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 18 meas. best 6.5
IC50 10 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.89 | 8.74 | 1.3 | 4 |
| Dual specificity protein kinase CLK4 CHEMBL4203 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
| Serine/threonine-protein kinase N2 CHEMBL3032 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cyclin-dependent kinase 5 CHEMBL4036 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
| TGF-beta receptor type-2 CHEMBL4267 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Ephrin type-A receptor 2 CHEMBL2068 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| STE20-like serine/threonine-protein kinase CHEMBL4202 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
| Protein kinase C gamma type CHEMBL2938 | Ki | 5.3 | 5.3 | 5011.9 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
| Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
| Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 42.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 4 |
| 15686883 | 10.1016/j.bmcl.2004.12.063 | Unchecked | 3 |
| 20218623 | 10.1021/jm9018756 | Glycogen synthase kinase-3 beta | 3 |
| 15267232 | 10.1021/jm049768a | Rattus norvegicus | 3 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 15267232 | 10.1021/jm049768a | Glycogen synthase kinase-3 beta | 2 |
| 15267232 | 10.1021/jm049768a | CaM kinase II | 1 |
| 15267232 | 10.1021/jm049768a | Mitogen-activated protein kinase kinase kinase 20 | 1 |
| 15267232 | 10.1021/jm049768a | MAP kinase p38 | 1 |
| 15267232 | 10.1021/jm049768a | cAMP-dependent protein kinase catalytic subunit beta | 1 |
| 15267232 | 10.1021/jm049768a | Cyclin-dependent kinase 4 | 1 |
| 15267232 | 10.1021/jm049768a | Cyclin-dependent kinase 2 | 1 |
| 15267232 | 10.1021/jm049768a | Protein kinase C beta type | 1 |
| 15267232 | 10.1021/jm049768a | RAC-alpha serine/threonine-protein kinase | 1 |
| 15267232 | 10.1021/jm049768a | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 15267232 | 10.1021/jm049768a | Vascular endothelial growth factor receptor 2 | 1 |
| 15267232 | 10.1021/jm049768a | TGF-beta receptor type-2 | 1 |
| 15686883 | 10.1016/j.bmcl.2004.12.063 | Glycogen synthase kinase-3 beta | 1 |
| 15686883 | 10.1016/j.bmcl.2004.12.063 | Glycogen synthase kinase-3 | 1 |
Data from ChEMBL 36 via Core Engine