Compound Detail
CHEMBL4216372
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
COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4216372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STCBIFUVWBDNPX-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
568.1
MW (Da)
5.04
ALogP
9
HBA
1
HBD
95.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.7
Kd 1 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 9.57 | 9.57 | 0.3 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.27 | nM | 9.57 | Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1... | 29079472 |
| Nuclear receptor ROR-gamma | IC50 | = | 200.0 | nM | 6.7 | Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to... | 29079472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29079472 | 10.1016/j.bmcl.2017.10.027 | Nuclear receptor ROR-gamma | 3 |
Data from ChEMBL 36 via Core Engine