Compound Detail
CHEMBL4634072
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C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc([C@H]4C[C@H](C(=O)O)C4)o3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4634072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFHHIVHARPRKCG-DRZSPHRISA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
639.5
MW (Da)
6.32
ALogP
8
HBA
2
HBD
135.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Kd 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.37 | 8.37 | 4.3 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.57 | 6.615 | 27.0 | 2 |
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 6.14 | 6.14 | 725.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 5.53 | 5.53 | 2955.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 4.3 | nM | 8.37 | Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 27.0 | nM | 7.57 | Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... | 32334912 |
| Nuclear receptor ROR-beta | IC50 | = | 725.0 | nM | 6.14 | Binding affinity to recombinant human RORbeta transfected in human HEK293T cells... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 2200.0 | nM | 5.66 | Inverse agonist activity at RORgammat in human whole blood assessed as reduction... | 32334912 |
| Nuclear receptor ROR-beta | Kd | = | 2955.0 | nM | 5.53 | Binding affinity to RORbeta (unknown origin) assessed as dissociation constant b... | 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