Compound Detail
CHEMBL5187811
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COc1cccc([C@@H](C)NC(=O)[C@@H]2CC[C@@H](c3ccncc3)C[C@@H]2C)c1
Basic Information
| ChEMBL ID | CHEMBL5187811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMILURVWXSNJDE-VXIWKAIFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
4.49
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 6.07 | 6.07 | 851.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 851.0 | nM | 6.07 | Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) ... | 35816678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35816678 | 10.1021/acs.jmedchem.2c00474 | ADMET | 3 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Rho-associated protein kinase 2 | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Unchecked | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | No relevant target | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | cGMP-dependent protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine