Compound Detail
CHEMBL5998973
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CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5998973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYCHOCCZLFAKNS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
5.05
ALogP
4
HBA
2
HBD
87.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Kd 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 13 CHEMBL1795192 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Cyclin-dependent kinase 12 CHEMBL3559692 | Kd | 7.2 | 7.2 | 63.0 | 1 |
| Cyclin-dependent kinase 12 CHEMBL3559692 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 13 | IC50 | = | 12.0 | nM | 7.92 | Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... | - |
| Cyclin-dependent kinase 12 | Kd | = | 63.0 | nM | 7.2 | Biochemical Assay for CDK12 (Kd Determination): Kinase-tagged T7 phage strains w... | - |
| Cyclin-dependent kinase 12 | IC50 | = | 84.0 | nM | 7.08 | Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 3300.0 | nM | 5.48 | Biochemical Assay for CDK7: The inhibitory activity of the test compounds was as... | - |
Data from ChEMBL 36 via Core Engine