Compound Detail
CHEMBL5397091
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Cc1c(C(=O)N[C@H]2CC3(C2)C[C@H](c2n[nH]c(=O)c4ccccc42)C3)cnn1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5397091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVFORXXUUJJTHP-XWXLMPLOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.87
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of ROCK2 (unknown origin) | 36940432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36940432 | 10.1021/acs.jmedchem.2c01753 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine