Compound Detail
CHEMBL2425903
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CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL2425903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRCMSHILTUKGTA-VYIQYICTSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
2.74
ALogP
10
HBA
3
HBD
181.4
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 6.11 | 6.11 | 775.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 5.78 | 5.78 | 1660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A2 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of CDK2/Cyclin A (unknown origin) | 23994326 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of CDK1/Cyclin B (unknown origin) | 23994326 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 775.0 | nM | 6.11 | Inhibition of CDK5/P25 (unknown origin) | 23994326 |
| Unchecked | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of CDK4/Cyclin D (unknown origin) | 23994326 |
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of CDK7/Cyclin H (unknown origin) | 23994326 |
| CDK9/cyclin T1 | IC50 | = | 1660.0 | nM | 5.78 | Inhibition of CDK9/CyclinT (unknown origin) | 23994326 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23994326 | 10.1016/j.ejmech.2013.07.031 | Skut1B | 1 |
| 23994326 | 10.1016/j.ejmech.2013.07.031 | MCF7 | 1 |
| 23994326 | 10.1016/j.ejmech.2013.07.031 | A2780 | 1 |
| 23994326 | 10.1016/j.ejmech.2013.07.031 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 23994326 | 10.1016/j.ejmech.2013.07.031 | CDK9/cyclin T1 | 1 |
| 23994326 | 10.1016/j.ejmech.2013.07.031 | Cyclin-dependent kinase 7/ cyclin H | 1 |
| 23994326 | 10.1016/j.ejmech.2013.07.031 | Unchecked | 1 |
| 23994326 | 10.1016/j.ejmech.2013.07.031 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 23994326 | 10.1016/j.ejmech.2013.07.031 | CDK2/Cyclin A2 | 1 |
Data from ChEMBL 36 via Core Engine