Compound Detail
CHEMBL4128427
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C[C@H](NS(=O)(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4128427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPALVRLYDQFPIU-LRQRDZAKSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
629.8
MW (Da)
6.05
ALogP
6
HBA
3
HBD
125.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Kd 2 meas. best 8.32
EC50 1 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.32 | 8.32 | 4.8 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 8.04 | 8.04 | 9.1 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 5.98 | 5.98 | 1040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-beta | IC50 | = | 3.4 | nM | 8.47 | Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residue... | 29631962 |
| Nuclear receptor ROR-gamma | Kd | = | 4.8 | nM | 8.32 | Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) express... | 29631962 |
| Nuclear receptor ROR-gamma | IC50 | = | 6.3 | nM | 8.2 | Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 resid... | 29631962 |
| Nuclear receptor ROR-beta | Kd | = | 9.1 | nM | 8.04 | Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expresse... | 29631962 |
| Nuclear receptor ROR-gamma | EC50 | = | 1040.0 | nM | 5.98 | Inverse agonist activity at RORgammat in human whole blood assessed as reduction... | 29631962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29631962 | 10.1016/j.bmcl.2018.03.093 | Nuclear receptor ROR-gamma | 5 |
| 29631962 | 10.1016/j.bmcl.2018.03.093 | Nuclear receptor ROR-beta | 3 |
| 29631962 | 10.1016/j.bmcl.2018.03.093 | Nuclear receptor subfamily 1 group I member 2 | 2 |
Data from ChEMBL 36 via Core Engine