Compound Detail
CHEMBL5618740
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
Basic Information
| ChEMBL ID | CHEMBL5618740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNEQKRIGZKMAPX-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
4.80
ALogP
5
HBA
2
HBD
88.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 5.1
Kd 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 2 group E member 1 CHEMBL1961788 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Nuclear receptor subfamily 2 group E member 1 CHEMBL1961788 | Kd | 6.8 | 6.8 | 160.0 | 1 |
| Nuclear receptor ROR-alpha CHEMBL5868 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 8.333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 2 group E member 1 | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with... | 39236094 |
| Nuclear receptor subfamily 2 group E member 1 | Kd | = | 160.0 | nM | 6.8 | Binding affinity to human TLX LBD assessed as dissociation constant by ITC analy... | 39236094 |
| Nuclear receptor ROR-alpha | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of ROR-alpha (unknown origin) expressed in HEK293T cells co-transfect... | 39236094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39236094 | 10.1021/acs.jmedchem.4c01443 | Unchecked | 22 |
| 39236094 | 10.1021/acs.jmedchem.4c01443 | Nuclear receptor subfamily 2 group E member 1 | 5 |
| 39236094 | 10.1021/acs.jmedchem.4c01443 | ADMET | 2 |
| 39236094 | 10.1021/acs.jmedchem.4c01443 | HEK-293T | 1 |
| 39236094 | 10.1021/acs.jmedchem.4c01443 | A549 | 1 |
| 39236094 | 10.1021/acs.jmedchem.4c01443 | Nuclear receptor ROR-alpha | 1 |
| 39236094 | 10.1021/acs.jmedchem.4c01443 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine