Compound Detail
CHEMBL4649683
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Basic Information
| ChEMBL ID | CHEMBL4649683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYNMVDMBFKGCCR-QGZVFWFLSA-N |
5
Targets
5
Activities
2
Assay Types
24
PK Parameters
12
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
6.08
ALogP
5
HBA
1
HBD
73.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.4
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL2458 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 630.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1250.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 503.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1590.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4920.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8400.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 3840.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 25.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 33.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.4 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 1070.3 | nM | Mus musculus |
| Cmax | 2285.41 | nM | Rattus norvegicus |
| Cmax | 3483.74 | nM | Macaca fascicularis |
| F | 42.0 | % | Mus musculus |
| F | 90.0 | % | Rattus norvegicus |
| F | 13.0 | % | Macaca fascicularis |
| T1/2 | 3.3 | hr | Mus musculus |
| T1/2 | 2.7 | hr | Mus musculus |
| T1/2 | 3.4 | hr | Mus musculus |
| T1/2 | 6.1 | hr | Rattus norvegicus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
| T1/2 | 6.1 | hr | Macaca fascicularis |
| T1/2 | 7.3 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 0.4 | nM | 9.4 | Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-termin... | 30258544 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 7.9 | nM | 8.1 | Modulator activity at mouse PPARdelta | 30258544 |
| Unchecked | EC50 | = | 10.0 | nM | 8.0 | Modulator activity at rat PPARdelta | 30258544 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 6900.0 | nM | 5.16 | Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfecte... | 30258544 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human ERG expressed in HEK293 cells by semi-automatic patch clamp ... | 31889664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30258544 | 10.1021/acsmedchemlett.8b00287 | ADMET | 34 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | Peroxisome proliferator-activated receptor delta | 14 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | Unchecked | 6 |
| 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 alpha | 1 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | PPAR delta/gamma | 1 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | Peroxisome proliferator-activated receptor gamma | 1 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | Cytochrome P450 2C9 | 1 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | Androgen receptor | 1 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | Progesterone receptor | 1 |
| 30258544 | 10.1021/acsmedchemlett.8b00287 | Glucocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine