Compound Detail
CHEMBL454617
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Basic Information
| ChEMBL ID | CHEMBL454617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAJPWWATQVPFEQ-CYBMUJFWSA-N |
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
2.60
ALogP
8
HBA
3
HBD
100.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.13 | 5.7633 | 740.0 | 3 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Glycogen synthase kinase-3 CHEMBL2366565 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 40.0 | nM | 7.4 | Inhibition of CDK7/cyclin H | 21982796 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of CDK2/cyclin E | 21982796 |
| Unchecked | IC50 | = | 740.0 | nM | 6.13 | Inhibition of starfish oocyte CDK1/cyclin B by scintillation method | 18698753 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant CDK5/p25 by scintillation method | 18698753 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of CDK4/cyclin D1 | 21982796 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of CDK1/cyclin B | 21982796 |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of pig brain CK1 | 18698753 |
| Mitogen-activated protein kinase 1 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of ERK2 | 21982796 |
| Glycogen synthase kinase-3 | IC50 | = | 14500.0 | nM | 4.84 | Inhibition of pig brain GSK3alpha/beta | 18698753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18698753 | 10.1021/jm800109e | Unchecked | 3 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | Unchecked | 3 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | A2780 | 2 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | CH1 | 2 |
| 18698753 | 10.1021/jm800109e | Glycogen synthase kinase-3 | 1 |
| 18698753 | 10.1021/jm800109e | SH-SY5Y | 1 |
| 18698753 | 10.1021/jm800109e | HEK293 | 1 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | Cyclin-dependent kinase 7/ cyclin H | 1 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | Mitogen-activated protein kinase 1 | 1 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | HCT-116 | 1 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | HT-29 | 1 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | KM12 | 1 |
| 21982796 | 10.1016/j.bmc.2011.08.051 | Liver | 1 |
Data from ChEMBL 36 via Core Engine