Compound Detail
CHEMBL228133
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Basic Information
| ChEMBL ID | CHEMBL228133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPWBHQIUIBFTQC-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
389.9
MW (Da)
4.34
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.7 | 7.7 | 20.0 | 2 |
| cAMP-dependent protein kinase (PKA) CHEMBL2094138 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Serine/threonine-protein kinase AKT CHEMBL2111353 | IC50 | 5.72 | 5.47 | 1900.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PKBbeta by radiometric filter binding assay | 17451235 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PKBbeta recombinant by radiometric filter binding assay | 18345609 |
| cAMP-dependent protein kinase (PKA) | IC50 | = | 33.0 | nM | 7.48 | Inhibition of PKA by radiometric filter binding assay | 17451235 |
| Cytochrome P450 2C19 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP2C19 | 17451235 |
| Serine/threonine-protein kinase AKT | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of GSK3-beta phosphorylation in U87MG cells by ELISA | 17451235 |
| Serine/threonine-protein kinase AKT | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of GSK3-beta phosphorylation in PC3M cells after 1 hr by ELISA | 17451235 |
| Cytochrome P450 3A4 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of CYP3A4 | 17451235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17451235 | 10.1021/jm0700924 | U-87 MG | 5 |
| - | 10.1039/C3MD00308F | Tyrosine-protein kinase ABL1 | 4 |
| 17451235 | 10.1021/jm0700924 | Serine/threonine-protein kinase AKT | 3 |
| - | 10.1039/C3MD00308F | cGMP-dependent protein kinase 1 | 2 |
| - | 10.1039/C3MD00308F | Unchecked | 2 |
| - | 10.1039/C3MD00308F | Protein kinase C beta type | 2 |
| - | 10.1039/C3MD00308F | Receptor-type tyrosine-protein kinase FLT3 | 2 |
| - | 10.1039/C3MD00308F | Fibroblast growth factor receptor 2 | 2 |
| 17451235 | 10.1021/jm0700924 | Cytochrome P450 2C19 | 1 |
| - | 10.1039/C3MD00308F | Glycogen synthase kinase-3 beta | 1 |
| - | 10.1039/C3MD00308F | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| - | 10.1039/C3MD00308F | Aurora kinase B | 1 |
| - | 10.1039/C3MD00308F | Aurora kinase C | 1 |
| - | 10.1039/C3MD00308F | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| - | 10.1039/C3MD00308F | Serine/threonine-protein kinase Nek2 | 1 |
| 18345609 | 10.1021/jm701437d | RAC-beta serine/threonine-protein kinase | 1 |
| 17451235 | 10.1021/jm0700924 | Cytochrome P450 2D6 | 1 |
| 17451235 | 10.1021/jm0700924 | Cytochrome P450 2C9 | 1 |
| 17451235 | 10.1021/jm0700924 | HCT-116 | 1 |
| 17451235 | 10.1021/jm0700924 | PC-3M | 1 |
Data from ChEMBL 36 via Core Engine