Compound Detail
CHEMBL5195030
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Basic Information
| ChEMBL ID | CHEMBL5195030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLPIYBKBHMZCJI-DOTOQJQBSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
3.60
ALogP
8
HBA
3
HBD
100.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| CDK9/Cyclin T CHEMBL5291961 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | Ki | 6.24 | 6.24 | 578.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human full-length recombinant CDK2 (1 to 298 residues) expressed i... | 35485642 |
| Cyclin-dependent kinase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of CDK2 (unknown origin) | 38564299 |
| Cyclin-dependent kinase 2/cyclin E | Ki | = | 5.0 | nM | 8.3 | Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant | 36706608 |
| Cyclin-dependent kinase 4 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human full-length recombinant CDK4 (1 to 303 residues) expressed i... | 35485642 |
| Cyclin-dependent kinase 9 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of CDK9 (unknown origin) by ADP-Glo kinase assay | 38564299 |
| CDK9/Cyclin T | Ki | = | 26.0 | nM | 7.58 | Inhibition of CDK9/cyclin T (unknown origin) assessed as inhibition constant | 36706608 |
| Cyclin-dependent kinase 1/cyclin B | Ki | = | 578.0 | nM | 6.24 | Inhibition of CDK1/Cyclin B (unknown origin) assessed as inhibition constant | 36706608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35485642 | 10.1021/acs.jmedchem.1c02064 | Cyclin-dependent kinase 2 | 1 |
| 35485642 | 10.1021/acs.jmedchem.1c02064 | Cyclin-dependent kinase 4 | 1 |
| 36706608 | 10.1016/j.bmc.2023.117158 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 36706608 | 10.1016/j.bmc.2023.117158 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 36706608 | 10.1016/j.bmc.2023.117158 | CDK9/Cyclin T | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | Cyclin-dependent kinase 2 | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | Cyclin-dependent kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine