Compound Detail
CHEMBL4787409
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C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(C2=CCN(C(=O)/C=C/CN(C)C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4787409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEVJHGZSBPGTMO-WRFKIARRSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
3.76
ALogP
4
HBA
2
HBD
81.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 13 CHEMBL1795192 | IC50 | 7.73 | 7.73 | 18.8 | 2 |
| Cyclin-dependent kinase 12 CHEMBL3559692 | IC50 | 6.63 | 6.63 | 235.0 | 2 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 6.21 | 6.21 | 621.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 13 | IC50 | = | 18.8 | nM | 7.73 | Binding affinity to CDK13 (unknown origin) by TR-FRET assay | - |
| Cyclin-dependent kinase 13 | IC50 | = | 18.8 | nM | 7.73 | Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... | - |
| Cyclin-dependent kinase 12 | IC50 | = | 235.0 | nM | 6.63 | Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... | - |
| Cyclin-dependent kinase 12 | IC50 | = | 235.0 | nM | 6.63 | Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 621.0 | nM | 6.21 | Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 621.0 | nM | 6.21 | Biochemical Assay for CDK7: The inhibitory activity of the test compounds was as... | - |
Data from ChEMBL 36 via Core Engine