Compound Detail
CHEMBL4573171
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Basic Information
| ChEMBL ID | CHEMBL4573171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUJWOWGJBPZCTE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
365.9
MW (Da)
3.98
ALogP
3
HBA
1
HBD
68.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.77 | 7.635 | 1.7 | 2 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 6.65 | 6.65 | 225.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 53.0 | % | Mus musculus |
| T1/2 | 0.46 | hr | Mus musculus |
| T1/2 | 0.44 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.7 | nM | 8.77 | Inhibition of recombinant human His6-tagged PDE4D7 UCR1 S129D mutant expressed i... | 31013090 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 225.0 | nM | 6.65 | Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed i... | 31013090 |
| Unchecked | IC50 | = | 313.0 | nM | 6.5 | Inhibition of recombinant human wild-type His6-tagged PDE4D7 UCR1 domain (S129 r... | 31013090 |
| Cytochrome P450 3A4 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of CYP3A4 (unknown origin) by fluorescence-based assay | 31013090 |
| Cytochrome P450 2C19 | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of CYPC19 (unknown origin) by fluorescence-based assay | 31013090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31013090 | 10.1021/acs.jmedchem.9b00193 | ADMET | 26 |
| 31013090 | 10.1021/acs.jmedchem.9b00193 | Unchecked | 5 |
| 31013090 | 10.1021/acs.jmedchem.9b00193 | Mus musculus | 2 |
| 31013090 | 10.1021/acs.jmedchem.9b00193 | No relevant target | 2 |
| 31013090 | 10.1021/acs.jmedchem.9b00193 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 31013090 | 10.1021/acs.jmedchem.9b00193 | Cytochrome P450 3A4 | 1 |
| 31013090 | 10.1021/acs.jmedchem.9b00193 | Cytochrome P450 2C19 | 1 |
| 31013090 | 10.1021/acs.jmedchem.9b00193 | Cytochrome P450 2D6 | 1 |
| 31013090 | 10.1021/acs.jmedchem.9b00193 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine