Compound Detail
CHEMBL4587191
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Basic Information
| ChEMBL ID | CHEMBL4587191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCGPTAZDEINSOJ-YQFADDPSSA-N |
| Parent Compound | CHEMBL4594955 |
| Active Moiety | CHEMBL4594955 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
2.50
ALogP
5
HBA
3
HBD
86.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) CHEMBL2111377 | IC50 | 9.04 | 9.04 | 0.9 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) | IC50 | = | 0.91 | nM | 9.04 | Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues... | 31895562 |
| Rho-associated protein kinase 1 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 resid... | 31895562 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/C... | 31895562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31895562 | 10.1021/acs.jmedchem.9b01427 | Unchecked | 2 |
| 31895562 | 10.1021/acs.jmedchem.9b01427 | CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) | 1 |
| 31895562 | 10.1021/acs.jmedchem.9b01427 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 31895562 | 10.1021/acs.jmedchem.9b01427 | Rho-associated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine