Compound Detail
CHEMBL4227867
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Basic Information
| ChEMBL ID | CHEMBL4227867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADDOIYMHFUYNHI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.3
MW (Da)
5.41
ALogP
5
HBA
1
HBD
65.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.03833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-beta | IC50 | = | 160.0 | nM | 6.8 | Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD... | 29534930 |
| Nuclear receptor ROR-gamma | IC50 | = | 16100.0 | nM | 4.79 | Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LB... | 29534930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29534930 | 10.1016/j.bmcl.2018.03.001 | Nuclear receptor ROR-beta | 2 |
| 29534930 | 10.1016/j.bmcl.2018.03.001 | Nuclear receptor ROR-gamma | 2 |
| 29534930 | 10.1016/j.bmcl.2018.03.001 | Nuclear receptor ROR-alpha | 1 |
| 29534930 | 10.1016/j.bmcl.2018.03.001 | ADMET | 1 |
| 29534930 | 10.1016/j.bmcl.2018.03.001 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine