Compound Detail
CHEMBL4762845
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Basic Information
| ChEMBL ID | CHEMBL4762845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZCUMZWULWOUMD-NDEPHWFRSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
404.4
MW (Da)
4.35
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 6.37 | 6.37 | 425.4 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.07 | 6.07 | 853.2 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.54 | 5.54 | 2920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of CDK9 (unknown origin) in presence of ATP | 37837671 |
| CDK9/cyclin T1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant full length His-tagged human CDK9/cyclin T1 expressed ... | 32870008 |
| CDK12/Cyclin K | IC50 | = | 425.4 | nM | 6.37 | Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed ... | 36827953 |
| BT-474 | IC50 | = | 853.2 | nM | 6.07 | Cytotoxicity against human BT-474 cells incubated for 48 hrs by CCK-8 reagent mi... | 36827953 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 2920.0 | nM | 5.54 | Inhibition of recombinant GST-tagged human CDK2/GST-tagged cyclin E expressed in... | 32870008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32870008 | 10.1021/acs.jmedchem.0c00960 | CDK9/cyclin T1 | 1 |
| 32870008 | 10.1021/acs.jmedchem.0c00960 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 32870008 | 10.1021/acs.jmedchem.0c00960 | Unchecked | 1 |
| 36827953 | 10.1016/j.ejmech.2023.115199 | CDK12/Cyclin K | 1 |
| 36827953 | 10.1016/j.ejmech.2023.115199 | BT-474 | 1 |
| 37837671 | 10.1016/j.ejmech.2023.115858 | Cyclin-dependent kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine