Compound Detail
CHEMBL4522042
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4522042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWFHXPGGGOSSPF-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
3.45
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Rho-associated protein kinase CHEMBL2111459 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.972 | - | Not specified |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed i... | 30384606 |
| Cytochrome P450 3A4 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of C-terminal 4His-tagged CYP3A4 (unknown origin) expressed in Escher... | 30384606 |
| Cytochrome P450 2D6 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of C-terminal 4His-tagged CYP2D6 (unknown origin) expressed in Escher... | 30384606 |
| Rho-associated protein kinase 1 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system u... | 30384606 |
| Rho-associated protein kinase | IC50 | = | 450.0 | nM | 6.35 | Inhibition of ROCK1/2 in human PANC1 cells assessed as reduction in MYPT1 phosph... | 30384606 |
| Unchecked | IC50 | = | 920.0 | nM | 6.04 | Inhibition of PKA (unknown origin) | 30384606 |
| Cytochrome P450 2C9 | IC50 | = | 2040.0 | nM | 5.69 | 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 | Unchecked | 2 |
| 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 | ADMET | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Cytochrome P450 2C9 | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Cytochrome P450 2D6 | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Cytochrome P450 3A4 | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Rho-associated protein kinase | 1 |
Data from ChEMBL 36 via Core Engine