Compound Detail
CHEMBL5619145
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CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCO[N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL5619145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZCWSADQVGLNQD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6070093 |
| Active Moiety | CHEMBL6070093 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
2.95
ALogP
8
HBA
2
HBD
146.7
PSA (Ų)
0.20
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 2.51 | nM | 8.6 | Inhibition of ROCK2 (unknown origin) incubated for 60 mins in presence of ATP by... | 39163586 |
| Rho-associated protein kinase 1 | IC50 | = | 4.94 | nM | 8.31 | Inhibition of ROCK1 (unknown origin) incubated for 10 mins in presence of ATP by... | 39163586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39163586 | 10.1021/acs.jmedchem.4c01199 | Rho-associated protein kinase 1 | 1 |
| 39163586 | 10.1021/acs.jmedchem.4c01199 | Rho-associated protein kinase 2 | 1 |
| 39163586 | 10.1021/acs.jmedchem.4c01199 | Oryctolagus cuniculus | 1 |
| 39163586 | 10.1021/acs.jmedchem.4c01199 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine