Compound Detail
CHEMBL452602
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
Basic Information
| ChEMBL ID | CHEMBL452602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSMMYRQDZBSVCY-NWDGAFQWSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
394.6
MW (Da)
3.91
ALogP
7
HBA
2
HBD
80.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of CDK9/Cyclin T | 18926699 |
| Cyclin-dependent kinase 2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of CDK2/Cyclin A by fluorescence polarization assay | 18926699 |
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 110.0 | nM | 6.96 | Inhibition of CDK7/Cyclin H | 18926699 |
| Cyclin-dependent kinase 9 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 ce... | 18926699 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of CDK1/Cyclin B | 18926699 |
| Unchecked | IC50 | = | 250.0 | nM | 6.6 | Inhibition of CDK4/Cyclin D | 18926699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18926699 | 10.1016/j.bmcl.2008.09.099 | Liver microsomes | 2 |
| 18926699 | 10.1016/j.bmcl.2008.09.099 | MDCK | 2 |
| 18926699 | 10.1016/j.bmcl.2008.09.099 | ADMET | 2 |
| 18926699 | 10.1016/j.bmcl.2008.09.099 | Cyclin-dependent kinase 9 | 1 |
| 18926699 | 10.1016/j.bmcl.2008.09.099 | Cyclin-dependent kinase 2 | 1 |
| 18926699 | 10.1016/j.bmcl.2008.09.099 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 18926699 | 10.1016/j.bmcl.2008.09.099 | Unchecked | 1 |
| 18926699 | 10.1016/j.bmcl.2008.09.099 | Cyclin-dependent kinase 7/ cyclin H | 1 |
| 18926699 | 10.1016/j.bmcl.2008.09.099 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine