Compound Detail
CHEMBL387068
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Basic Information
| ChEMBL ID | CHEMBL387068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXYLIAXCCAHPJQ-OUKQBFOZSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
247.2
MW (Da)
1.90
ALogP
7
HBA
3
HBD
148.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 5.21 | 4.935 | 6100.0 | 2 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 4.11 | 4.11 | 77000.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP | 17064068 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of CDK2/Cyclin E in presence of 15 uM ATP | 17064068 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP | 17064068 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of CDK2/Cyclin E in presence of 100 uM ATP | 17064068 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of CDK1/Cyclin B in presence of 100 uM ATP | 17064068 |
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 77000.0 | nM | 4.11 | Inhibition of CDK7/Cyclin H in presence of 100 uM ATP | 17064068 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 88000.0 | nM | 4.06 | Inhibition of CDK2/Cyclin A in presence of 100 uM ATP | 17064068 |
| K562 | IC50 | = | 100000.0 | nM | 4.0 | Antiproliferative activity against K562 cell line | 17064068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064068 | 10.1021/jm0605740 | Cyclin-dependent kinase 2/cyclin E | 2 |
| 17064068 | 10.1021/jm0605740 | MCF7 | 2 |
| 17064068 | 10.1021/jm0605740 | HOS | 2 |
| 17064068 | 10.1021/jm0605740 | G-361 | 2 |
| 17064068 | 10.1021/jm0605740 | K562 | 2 |
| 17064068 | 10.1021/jm0605740 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 17064068 | 10.1021/jm0605740 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 17064068 | 10.1021/jm0605740 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 17064068 | 10.1021/jm0605740 | Cyclin-dependent kinase 7/ cyclin H | 1 |
| 17064068 | 10.1021/jm0605740 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine