Compound Detail
CHEMBL72808
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COC(=O)C1CCN(CCc2cccc3c2[nH]c2c4ccc5ccn(C)c5c4c4c(c32)C(=O)NC4=O)CC1
Basic Information
| ChEMBL ID | CHEMBL72808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOFQJBDORDALAH-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
4.28
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.89 | 7.61 | 13.0 | 2 |
| CaM kinase II CHEMBL2097164 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.01 | 6.01 | 977.2 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 6.01 | 6.01 | 972.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 13.0 | nM | 7.89 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... | 12824014 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 47.0 | nM | 7.33 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... | 12824014 |
| CaM kinase II | IC50 | = | 81.0 | nM | 7.09 | Inhibitory activity against Calcium/calmodulin-dependent protein kinase type II | 12824014 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 972.0 | nM | 6.01 | Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 in enzymatic assa... | 12824014 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 977.24 | nM | 6.01 | Inhibition of CDK2/Cyclin E (unknown origin) | 26741853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824014 | 10.1016/s0960-894x(03)00461-x | Cyclin-dependent kinase 4/cyclin D1 | 2 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | Cyclin-dependent kinase 2/cyclin E | 1 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | cAMP-dependent protein kinase (PKA) | 1 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | CaM kinase II | 1 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | HCT-116 | 1 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | NCI-H460 | 1 |
| 26741853 | 10.1016/j.ejmech.2015.12.023 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine