Compound Detail
CHEMBL4744778
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CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4744778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDSBONMBGXRFLA-NSCUHMNNSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.52
ALogP
5
HBA
3
HBD
99.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 13 CHEMBL1795192 | IC50 | 8.41 | 7.05 | 3.9 | 5 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 5.95 | 5.88 | 1117.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 13 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based ... | - |
| Cyclin-dependent kinase 13 | IC50 | = | 53.6 | nM | 7.27 | Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based ... | - |
| Cyclin-dependent kinase 13 | IC50 | = | 60.8 | nM | 7.22 | Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based ... | - |
| Cyclin-dependent kinase 13 | IC50 | = | 212.0 | nM | 6.67 | Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based ... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 1117.0 | nM | 5.95 | Inhibition of CDK7 (unknown origin) assessed as reduction in ATP-dependent phosp... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 1556.0 | nM | 5.81 | Inhibition of CDK7 (unknown origin) assessed as reduction in ATP-dependent phosp... | - |
| Cyclin-dependent kinase 13 | IC50 | = | 2064.0 | nM | 5.68 | Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based ... | - |
Data from ChEMBL 36 via Core Engine