Compound Detail
CHEMBL5618424
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CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccc(CO[N+](=O)[O-])cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5618424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJEXCURTCZYDMC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6070463 |
| Active Moiety | CHEMBL6070463 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
3.98
ALogP
8
HBA
2
HBD
146.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 9.08 | 9.08 | 0.8 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 8.83 | 8.83 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 0.83 | nM | 9.08 | Inhibition of ROCK2 (unknown origin) incubated for 60 mins in presence of ATP by... | 39163586 |
| Rho-associated protein kinase 1 | IC50 | = | 1.48 | nM | 8.83 | 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