Compound Detail
CHEMBL312292
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Cn1ccc2ccc3c4[nH]c5c(CCN6CCC(C(N)=O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
Basic Information
| ChEMBL ID | CHEMBL312292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEJHMQJABOLACY-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
3.59
ALogP
5
HBA
3
HBD
113.2
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.3 | 7.795 | 5.0 | 2 |
| CaM kinase II CHEMBL2097164 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 6.1 | 6.1 | 796.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| cAMP-dependent protein kinase (PKA) CHEMBL2094138 | IC50 | 5.23 | 5.23 | 5890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 5.0 | nM | 8.3 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... | 12824014 |
| CaM kinase II | IC50 | = | 25.0 | nM | 7.6 | Inhibitory activity against Calcium/calmodulin-dependent protein kinase type II | 12824014 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 51.0 | nM | 7.29 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... | 12824014 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 796.0 | nM | 6.1 | Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 in enzymatic assa... | 12824014 |
| HCT-116 | IC50 | = | 1000.0 | nM | 6.0 | In vitro antiproliferative activity against human carcinoma cell line HCT116 (co... | 12824014 |
| NCI-H460 | IC50 | = | 1350.0 | nM | 5.87 | In vitro antiproliferative activity against human carcinoma cell line H460 (lung... | 12824014 |
| cAMP-dependent protein kinase (PKA) | IC50 | = | 5890.0 | nM | 5.23 | Inhibitory activity against Protein kinase A (Histone) | 12824014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824014 | 10.1016/s0960-894x(03)00461-x | HCT-116 | 3 |
| 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 4 | 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 | NCI-H460 | 1 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine