Compound Detail
CHEMBL306034
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COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCN3CCSCC3)c2c1)C(=O)NC4=O
Basic Information
| ChEMBL ID | CHEMBL306034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYZCQKGIFUYUHT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
4.77
ALogP
7
HBA
1
HBD
68.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.33 | 7.025 | 47.0 | 2 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 47.0 | nM | 7.33 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... | 12824014 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 190.0 | nM | 6.72 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... | 12824014 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 1260.0 | nM | 5.9 | Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 in enzymatic assa... | 12824014 |
| HCT-116 | IC50 | = | 2020.0 | nM | 5.7 | In vitro antiproliferative activity against human carcinoma cell line HCT116 (co... | 12824014 |
| NCI-H460 | IC50 | = | 2110.0 | nM | 5.68 | In vitro antiproliferative activity against human carcinoma cell line H460 (lung... | 12824014 |
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 |
Data from ChEMBL 36 via Core Engine