Compound Detail
CHEMBL3359261
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Basic Information
| ChEMBL ID | CHEMBL3359261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHBBPFODBREWBF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
3.57
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human recombinant ACC2 after 1 hr by transcreener assay | 25423286 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human recombinant ACC1 after 1 hr by transcreener assay | 25423286 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human ERG channel by patch-clamp assay | 25423286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25423286 | 10.1021/jm5016022 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25423286 | 10.1021/jm5016022 | Acetyl-CoA carboxylase 2 | 1 |
| 25423286 | 10.1021/jm5016022 | Acetyl-CoA carboxylase 1 | 1 |
| 25423286 | 10.1021/jm5016022 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine