Compound Detail
CHEMBL4753473
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C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C[C@@H](NC=O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4753473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLFKVOZMPKQXBD-JJYOEPKCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
3.10
ALogP
6
HBA
4
HBD
125.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Protein kinase C theta type CHEMBL3920 | IC50 | 5.32 | 5.32 | 4760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to... | 36764122 |
| Protein kinase C theta type | IC50 | = | 4760.0 | nM | 5.32 | Inhibition of PKCtheta (unknown origin) by HTRF assay | 33100009 |
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