Compound Detail
CHEMBL4640515
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Basic Information
| ChEMBL ID | CHEMBL4640515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZVNGYWXLMIOJJ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
6.19
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.15
IC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.16 | 5.16 | 6970.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 180.0 | ng.hr.mL-1 | Mus musculus |
| CL | 270.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 0.7 | nM | 9.15 | Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-termin... | 30258544 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of human ERG expressed in HEK293 cells by semi-automatic patch clamp ... | 31889664 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 6970.0 | nM | 5.16 | Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfecte... | 30258544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30258544 | 10.1021/acsmedchemlett.8b00287 | ADMET | 3 |
| 31889664 | 10.1016/j.bmcl.2019.126928 | Peroxisome proliferator-activated receptor delta | 1 |
| 31889664 | 10.1016/j.bmcl.2019.126928 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | Peroxisome proliferator-activated receptor delta | 1 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | Peroxisome proliferator-activated receptor alpha | 1 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine