Compound Detail
CHEMBL4454552
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Basic Information
| ChEMBL ID | CHEMBL4454552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMIZJSJFNDLUOV-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
4.08
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.996 | - | Not specified |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of C-terminal 4His-tagged CYP3A4 (unknown origin) expressed in Escher... | 30384606 |
| Rho-associated protein kinase 2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed i... | 30384606 |
| Cytochrome P450 2D6 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of C-terminal 4His-tagged CYP2D6 (unknown origin) expressed in Escher... | 30384606 |
| Cytochrome P450 2C9 | IC50 | = | 480.0 | nM | 6.32 | Inhibition of C-terminal 4His-tagged CYP2C9 (unknown origin) expressed in Escher... | 30384606 |
| Rho-associated protein kinase 1 | IC50 | = | 780.0 | nM | 6.11 | Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system u... | 30384606 |
| Unchecked | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of PKA (unknown origin) | 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 |
Data from ChEMBL 36 via Core Engine