Compound Detail
CHEMBL4641039
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COC(C)(C)Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(F)c1C(F)F
Basic Information
| ChEMBL ID | CHEMBL4641039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHGGVTVFPZUWCU-NSHDSACASA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
658.6
MW (Da)
5.79
ALogP
9
HBA
2
HBD
144.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.6
Kd 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.64 | 8.64 | 2.3 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.6 | 6.845 | 25.0 | 2 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 6.17 | 6.17 | 675.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 5.82 | 5.82 | 1531.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 2.3 | nM | 8.64 | Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 25.0 | nM | 7.6 | Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... | 32334912 |
| Nuclear receptor ROR-beta | Kd | = | 675.0 | nM | 6.17 | Binding affinity to RORbeta (unknown origin) assessed as dissociation constant b... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 810.0 | nM | 6.09 | Inverse agonist activity at RORgammat in human whole blood assessed as reduction... | 32334912 |
| Nuclear receptor ROR-beta | IC50 | = | 1531.0 | nM | 5.82 | Binding affinity to recombinant human RORbeta transfected in human HEK293T cells... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 9000.0 | nM | 5.05 | Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction... | 32334912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-gamma | 4 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | No relevant target | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-beta | 2 |
Data from ChEMBL 36 via Core Engine