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Compound Detail

CHEMBL4784900

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CC(C)(O)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784900
Phase Preclinical
Structure Type MOL
InChI Key HIKFSOMQAYWOLS-YZUZCNPQSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

613.6
MW (Da)
5.79
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F8NO4S
MW 613.57
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.16

Activity Summary

IC50 5 meas. best 8.7
EC50 4 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 8.7 8.7 2.0 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 8.6 7.935 2.5 4
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.11 5.11 7700.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.96 4.96 11000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.92 4.92 12000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 2.0 nM 8.7 General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential liga... -
Nuclear receptor ROR-gamma EC50 = 2.5 nM 8.6 Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat... 34055233
Nuclear receptor ROR-gamma EC50 = 2.5 nM 8.6 Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat e... 33591748
Nuclear receptor ROR-gamma EC50 = 54.0 nM 7.27 Inverse agonist activity at RORgammat in human whole blood assessed as inhibitio... 34055233
Nuclear receptor ROR-gamma EC50 = 54.0 nM 7.27 Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo... 33591748
Cytochrome P450 2C19 IC50 = 7700.0 nM 5.11 Inhibition of CYP2C19 (unknown origin) 34055233
Cytochrome P450 3A4 IC50 = 11000.0 nM 4.96 Inhibition of CYP3A4 (unknown origin) 34055233
Cytochrome P450 2C8 IC50 = 12000.0 nM 4.92 Inhibition of CYP2C8 (unknown origin) 34055233
Cytochrome P450 2C9 IC50 = 12000.0 nM 4.92 Inhibition of CYP2C9 (unknown origin) 34055233

Literature References

PubMed DOI Target Context # Activities
34055233 10.1021/acsmedchemlett.1c00112 ADMET 6
33591748 10.1021/acs.jmedchem.0c01992 ADMET 3
34055233 10.1021/acsmedchemlett.1c00112 Nuclear receptor ROR-gamma 2
33591748 10.1021/acs.jmedchem.0c01992 Nuclear receptor ROR-gamma 2
34055233 10.1021/acsmedchemlett.1c00112 Cytochrome P450 2C8 1
34055233 10.1021/acsmedchemlett.1c00112 Cytochrome P450 2C9 1
34055233 10.1021/acsmedchemlett.1c00112 Cytochrome P450 2C19 1
34055233 10.1021/acsmedchemlett.1c00112 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine