Compound Detail
CHEMBL5723002
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Basic Information
| ChEMBL ID | CHEMBL5723002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBHZTXNFMXRUGT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
3.92
ALogP
6
HBA
3
HBD
101.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Saphenous artery CHEMBL4845615 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.5 | 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 | = | 4.0 | nM | 8.4 | Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10... | 18973168 |
| Saphenous artery | IC50 | = | 84.0 | nM | 7.08 | Vasorelaxant activity in isolated Chinchilla rabbit saphenous artery vessels ass... | 18973168 |
| Cytochrome P450 3A4 | IC50 | = | 30000.0 | nM | 4.52 | 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 |
| 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 |
Data from ChEMBL 36 via Core Engine