Compound Detail
CHEMBL4632717
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Basic Information
| ChEMBL ID | CHEMBL4632717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSPIHUWHLMNFOV-JOCQHMNTSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
2.65
ALogP
6
HBA
2
HBD
81.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.67
Kd 2 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 7 CHEMBL3055 | Kd | 9.51 | 9.51 | 0.3 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | Kd | 8.27 | 8.27 | 5.4 | 1 |
| Cyclin-dependent kinase 13/Cyclin-K CHEMBL4296067 | IC50 | 7.67 | 7.67 | 21.5 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 4.95 | 4.95 | 11305.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 7 | Kd | = | 0.31 | nM | 9.51 | Binding affinity to CDK7 (unknown origin) | 30639897 |
| Cyclin-dependent kinase 9 | Kd | = | 5.4 | nM | 8.27 | Binding affinity to CDK9 (unknown origin) | 30639897 |
| Cyclin-dependent kinase 13/Cyclin-K | IC50 | = | 21.51 | nM | 7.67 | Inhibition of CDK13/Cyclin K (unknown origin) preincubated for 10 mins followed ... | 36827953 |
| CDK12/Cyclin K | IC50 | = | 52.97 | nM | 7.28 | Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed ... | 36827953 |
| BT-474 | IC50 | = | 11305.0 | nM | 4.95 | Cytotoxicity against human BT-474 cells incubated for 48 hrs by CCK-8 reagent mi... | 36827953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30639897 | 10.1016/j.ejmech.2019.01.003 | Cyclin-dependent kinase 7 | 1 |
| 30639897 | 10.1016/j.ejmech.2019.01.003 | Cyclin-dependent kinase 9 | 1 |
| 36827953 | 10.1016/j.ejmech.2023.115199 | CDK12/Cyclin K | 1 |
| 36827953 | 10.1016/j.ejmech.2023.115199 | Cyclin-dependent kinase 13/Cyclin-K | 1 |
| 36827953 | 10.1016/j.ejmech.2023.115199 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine