Compound Detail
CHEMBL4759449
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@@H]1[C@H](NC(=O)C(=O)c2c[nH]c3ccccc23)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Basic Information
| ChEMBL ID | CHEMBL4759449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKKRYWFJENRSKQ-IJZAQJEPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
623.7
MW (Da)
5.62
ALogP
7
HBA
3
HBD
119.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | IC50 | 5.75 | 5.75 | 1790.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 5.32 | 5.32 | 4780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | IC50 | = | 1790.0 | nM | 5.75 | Inhibition of PKCtheta (unknown origin) by HTRF assay | 33100009 |
| Rho-associated protein kinase 2 | IC50 | = | 4780.0 | nM | 5.32 | 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