Compound Detail
CHEMBL362560
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COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccc(O)cc4)cccc2-3)cc1
Basic Information
| ChEMBL ID | CHEMBL362560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBQOHKFVYIDSIJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
3.47
ALogP
6
HBA
5
HBD
145.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 8.3 | 5.0 | 1 |
| Cyclin-dependent kinase 5 CHEMBL4036 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.96 | 5.96 | 1100.0 | 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 concentration against Cyclin dependant kinase 4-cyclinD1 | 15482910 |
| Cyclin-dependent kinase 5 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of CDK5 | 16584130 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 9.0 | nM | 8.05 | Inhibitory concentration against Cyclin dependant kinase 2-cyclinE | 15482910 |
| Cyclin-dependent kinase 2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of CDK2 | 16584130 |
| HCT-116 | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory concentration against human colon cancer HCT116 cell line | 15482910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482910 | 10.1016/j.bmcl.2004.09.023 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 15482910 | 10.1016/j.bmcl.2004.09.023 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 15482910 | 10.1016/j.bmcl.2004.09.023 | HCT-116 | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 5 | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine