Compound Detail
CHEMBL186290
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Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2
Basic Information
| ChEMBL ID | CHEMBL186290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQESNGDPCQOCKO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
5
PK Parameters
14
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
3.59
ALogP
6
HBA
1
HBD
92.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.28 | 7.835 | 5.2 | 2 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| TGF-beta receptor type-2 CHEMBL4267 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4793.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 45.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | - | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 5.2 | nM | 8.28 | Inhibition of human Glycogen synthase kinase-3 beta | 15267232 |
| Glycogen synthase kinase-3 beta | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 p... | 15267232 |
| Protein kinase C beta type | IC50 | = | 370.0 | nM | 6.43 | Inhibition of human Protein kinase C beta 2 | 15267232 |
| TGF-beta receptor type-2 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of human TGF-beta type II receptor | 15267232 |
| Cyclin-dependent kinase 4 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human Cyclin-dependent kinase 4 | 15267232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267232 | 10.1021/jm049768a | ADMET | 6 |
| 15267232 | 10.1021/jm049768a | Rattus norvegicus | 3 |
| 15267232 | 10.1021/jm049768a | Glycogen synthase kinase-3 beta | 2 |
| 15267232 | 10.1021/jm049768a | cAMP-dependent protein kinase catalytic subunit beta | 1 |
| 15267232 | 10.1021/jm049768a | CaM kinase II | 1 |
| 15267232 | 10.1021/jm049768a | Unchecked | 1 |
| 15267232 | 10.1021/jm049768a | MAP kinase p38 | 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 |
Data from ChEMBL 36 via Core Engine