Compound Detail
CHEMBL572880
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CO[C@H]1[C@@H](N(C)C(=O)c2ccc(C(=O)[O-])cc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.[Na+]
Basic Information
| ChEMBL ID | CHEMBL572880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMSZRAPGFCMZRK-FTPWAYTLSA-M |
| Parent Compound | CHEMBL435809 |
| Active Moiety | CHEMBL435809 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
614.7
MW (Da)
5.61
ALogP
7
HBA
2
HBD
115.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.83 | 5.7733 | 1490.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1490.0 | nM | 5.83 | Inhibition of I174A-mutated CK2 holoenzyme | 12816539 |
| Unchecked | IC50 | = | 1620.0 | nM | 5.79 | Inhibition of wild-type CK2 holoenzyme | 12816539 |
| Unchecked | IC50 | = | 1980.0 | nM | 5.7 | Inhibition of V66A-mutated CK2 holoenzyme | 12816539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12816539 | 10.1042/bj20030674 | Unchecked | 5 |
Data from ChEMBL 36 via Core Engine