Compound Detail
CHEMBL4467078
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCN(C)CC1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4467078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDPMEAUNDPPERB-OQKWZONESA-N |
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
587.6
MW (Da)
5.74
ALogP
7
HBA
1
HBD
84.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.33 | 5.26 | 4700.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 111.89 | ng.hr.mL-1 | Mus musculus |
| AUC | 598.26 | ng.hr.mL-1 | Mus musculus |
| Cmax | 74.0 | nM | Mus musculus |
| Cmax | 446.0 | nM | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 4700.0 | nM | 5.33 | Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfec... | 31548084 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 6400.0 | nM | 5.19 | Antagonist actvity in sGFP-tagged PPARgamma LBD (unknown origin) assessed as inh... | 31548084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31548084 | 10.1016/j.bmc.2019.115082 | ADMET | 10 |
| 31548084 | 10.1016/j.bmc.2019.115082 | Peroxisome proliferator-activated receptor gamma | 2 |
| 31548084 | 10.1016/j.bmc.2019.115082 | Peroxisome proliferator-activated receptor alpha | 2 |
| 31548084 | 10.1016/j.bmc.2019.115082 | Peroxisome proliferator-activated receptor delta | 2 |
| 31548084 | 10.1016/j.bmc.2019.115082 | Oxysterols receptor LXR-beta | 2 |
| 31548084 | 10.1016/j.bmc.2019.115082 | Retinoic acid receptor RXR-alpha | 2 |
| 31548084 | 10.1016/j.bmc.2019.115082 | Retinoic acid receptor alpha | 2 |
| 31548084 | 10.1016/j.bmc.2019.115082 | Bile acid receptor | 2 |
| 31548084 | 10.1016/j.bmc.2019.115082 | Vitamin D3 receptor | 2 |
| 31548084 | 10.1016/j.bmc.2019.115082 | Nuclear receptor subfamily 1 group I member 3 | 2 |
| 31548084 | 10.1016/j.bmc.2019.115082 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine