Compound Detail
CHEMBL4075428
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Basic Information
| ChEMBL ID | CHEMBL4075428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADHKYAXGWCBOHI-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
2.61
ALogP
5
HBA
1
HBD
79.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 6.16 | 5.89 | 700.0 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.08 | 4.08 | 83000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 28578.74 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 974.65 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2884.3 | ng.hr.mL-1 | Homo sapiens |
| AUC | 931.7 | ng.hr.mL-1 | Homo sapiens |
| AUC | 859.01 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2107.89 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2434.97 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1133.24 | ng.hr.mL-1 | Homo sapiens |
| AUC | 3105.67 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1086.98 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1014.3 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2368.9 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2824.83 | ng.hr.mL-1 | Homo sapiens |
| Cmax | 5100.0 | nM | Canis lupus familiaris |
| Cmax | 190.0 | nM | Homo sapiens |
| Cmax | 600.0 | nM | Homo sapiens |
| Cmax | 150.0 | nM | Homo sapiens |
| Cmax | 140.0 | nM | Homo sapiens |
| Cmax | 360.0 | nM | Homo sapiens |
| Cmax | 420.0 | nM | Homo sapiens |
| Fu | 0.5 | - | Homo sapiens |
| T1/2 | 9.5 | hr | Homo sapiens |
| T1/2 | 9.0 | hr | Homo sapiens |
| T1/2 | 11.3 | hr | Homo sapiens |
| T1/2 | 10.7 | hr | Homo sapiens |
| T1/2 | 10.9 | hr | Homo sapiens |
| T1/2 | 11.3 | hr | Homo sapiens |
| Tmax | 4.0 | hr | Canis lupus familiaris |
| Tmax | 5.0 | hr | Homo sapiens |
| Tmax | 6.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human PDE4D3 expressed in sf9 cells | 28613871 |
| Mitogen-activated protein kinase 14 | IC50 | = | 710.0 | nM | 6.15 | Inhibition of P38 MAPKalpha in LPS-stimulated human whole blood assessed as decr... | 28613871 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of PDE4 in human U937 cells assessed as [3H]cAMP hydrolysis | 28613871 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human PDE4D2 expressed in sf9 cells | 28613871 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of human PDE4B1 expressed in sf9 cells | 28613871 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of human PDE4A4 expressed in sf9 cells | 28613871 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 83000.0 | nM | 4.08 | Inhibition of human ERG expressed in HEK293 cells by patch clamp method | 28613871 |
Literature References
Data from ChEMBL 36 via Core Engine