Compound Detail
CHEMBL4763012
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C[C@]12O[C@H](C[C@@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
Basic Information
| ChEMBL ID | CHEMBL4763012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANDHYTBFACIPGQ-FBOFCAQXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.47
ALogP
6
HBA
3
HBD
88.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 5.54 | 5.54 | 2880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | IC50 | = | 600.0 | nM | 6.22 | Inhibition of PKCtheta (unknown origin) by HTRF assay | 33100009 |
| Rho-associated protein kinase 2 | IC50 | = | 2880.0 | nM | 5.54 | Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to... | 36764122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33100009 | 10.1021/acs.jmedchem.0c01271 | Protein kinase C theta type | 2 |
| 36764122 | 10.1016/j.ejmech.2023.115181 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine