Compound Detail
CHEMBL5274003
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Basic Information
| ChEMBL ID | CHEMBL5274003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROKSJUNBGLFTGV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
4.67
ALogP
7
HBA
3
HBD
114.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 9.0 | 8.85 | 1.0 | 2 |
| Saphenous artery CHEMBL4845615 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 88.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 18.0 | % | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of ROCK2 (unknown origin) | 26486225 |
| Rho-associated protein kinase 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10... | 18973168 |
| Saphenous artery | IC50 | = | 270.0 | nM | 6.57 | Vasorelaxant activity in isolated Chinchilla rabbit saphenous artery vessels ass... | 18973168 |
| Cytochrome P450 3A4 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazola... | 18973168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18973168 | 10.1002/cmdc.200800211 | ADMET | 3 |
| 26486225 | 10.1021/acs.jmedchem.5b00683 | Rho-associated protein kinase 2 | 1 |
| 18973168 | 10.1002/cmdc.200800211 | Rho-associated protein kinase 2 | 1 |
| 18973168 | 10.1002/cmdc.200800211 | Saphenous artery | 1 |
| 18973168 | 10.1002/cmdc.200800211 | Rattus norvegicus | 1 |
| 18973168 | 10.1002/cmdc.200800211 | Cytochrome P450 3A4 | 1 |
| 18973168 | 10.1002/cmdc.200800211 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine