Compound Detail
CHEMBL4633499
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CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(CNc2ccc(CC(=O)O)cc2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4633499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPZFHDGEKBUECT-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
559.9
MW (Da)
8.24
ALogP
5
HBA
2
HBD
84.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.03 | 6.03 | 940.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 940.0 | nM | 6.03 | Activation of human FXR LBD expressed in HEK293T cells assessed as induction of ... | 32687365 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 1500.0 | nM | 5.82 | Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induct... | 32687365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32687365 | 10.1021/acs.jmedchem.0c00618 | Bile acid receptor | 7 |
| 32687365 | 10.1021/acs.jmedchem.0c00618 | Peroxisome proliferator-activated receptor delta | 6 |
| 32687365 | 10.1021/acs.jmedchem.0c00618 | Retinoic acid receptor alpha | 1 |
| 32687365 | 10.1021/acs.jmedchem.0c00618 | Retinoic acid receptor RXR-alpha | 1 |
| 32687365 | 10.1021/acs.jmedchem.0c00618 | Peroxisome proliferator-activated receptor alpha | 1 |
| 32687365 | 10.1021/acs.jmedchem.0c00618 | Peroxisome proliferator-activated receptor gamma | 1 |
| 32687365 | 10.1021/acs.jmedchem.0c00618 | Oxysterols receptor LXR-alpha | 1 |
| 32687365 | 10.1021/acs.jmedchem.0c00618 | No relevant target | 1 |
| 32687365 | 10.1021/acs.jmedchem.0c00618 | ADMET | 1 |
| 32687365 | 10.1021/acs.jmedchem.0c00618 | HepG2 | 1 |
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Bile acid receptor | 1 |
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine