Compound Detail
CHEMBL4472858
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Basic Information
| ChEMBL ID | CHEMBL4472858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSMAACWXVBSPJQ-CQSZACIVSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
4.39
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 9.0 | 1.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.93 | - | Not specified |
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 GST-fused human recombinant ROCK2 (11 to 552 residues) expressed i... | 30384606 |
| Rho-associated protein kinase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system u... | 30384606 |
| Unchecked | IC50 | = | 58.0 | nM | 7.24 | Inhibition of PKA (unknown origin) | 30384606 |
| Cytochrome P450 3A4 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of C-terminal 4His-tagged CYP3A4 (unknown origin) expressed in Escher... | 30384606 |
| Cytochrome P450 2C9 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of C-terminal 4His-tagged CYP2C9 (unknown origin) expressed in Escher... | 30384606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30384606 | 10.1021/acs.jmedchem.8b01098 | No relevant target | 2 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Rho-associated protein kinase 1 | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Rho-associated protein kinase 2 | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Unchecked | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | ADMET | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Cytochrome P450 2C9 | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine