Compound Detail
CHEMBL4456157
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Basic Information
| ChEMBL ID | CHEMBL4456157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEHIYTQDLXFKJV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
323.3
MW (Da)
3.03
ALogP
6
HBA
0
HBD
65.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652 | IC50 | 5.45 | 5.45 | 3520.0 | 1 |
| cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241 | IC50 | 5.07 | 5.07 | 8520.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 5.02 | 5.02 | 9540.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 12.0 | % | Rattus norvegicus |
| Fu | 0.097 | - | Rattus norvegicus |
| Fu | 0.094 | - | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 21.0 | nM | 7.68 | Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK29... | 30587449 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 3520.0 | nM | 5.45 | Inhibition of human PDE2A using cAMP as substrate measured after 60 mins | 30587449 |
| cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | IC50 | = | 8520.0 | nM | 5.07 | Inhibition of human GST-tagged PDE3A (484 to end residues) using cAMP as substra... | 30587449 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 9540.0 | nM | 5.02 | Inhibition of human full-length PDE4D2 expressed in Sf9 insect cells using cAMP ... | 30587449 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17300.0 | nM | 4.76 | Inhibition of human ERG expressed in HEK293 cells by Qpatch method | 30587449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30587449 | 10.1016/j.bmcl.2018.12.029 | ADMET | 20 |
| 30587449 | 10.1016/j.bmcl.2018.12.029 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 30587449 | 10.1016/j.bmcl.2018.12.029 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 30587449 | 10.1016/j.bmcl.2018.12.029 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 30587449 | 10.1016/j.bmcl.2018.12.029 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 30587449 | 10.1016/j.bmcl.2018.12.029 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine