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Compound Detail

CHEMBL4865352

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CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865352
Phase Preclinical
Structure Type MOL
InChI Key WUZNZQZEJJUMBN-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

538.5
MW (Da)
3.83
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F6N2O5S
MW 538.47
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.00

Activity Summary

IC50 10 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.58 7.58 26.0 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.5 6.9271 31.6 7
Cytochrome P450 2D6
CHEMBL289
 IC50 6.52 6.52 300.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.47 4.47 34000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26.0 nM 7.58 Suppression of IL-17A production in human Th17 cells incubated for 4 days by IL-... 34464130
Nuclear receptor ROR-gamma IC50 = 31.6 nM 7.5 FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900).... -
Nuclear receptor ROR-gamma IC50 = 63.1 nM 7.2 Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was ... -
Nuclear receptor ROR-gamma IC50 = 64.0 nM 7.19 Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived c... 34464130
Nuclear receptor ROR-gamma IC50 = 158.0 nM 6.8 FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900).... -
Nuclear receptor ROR-gamma IC50 = 158.0 nM 6.8 FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900).... -
Cytochrome P450 2D6 IC50 = 300.0 nM 6.52 Inhibition of CYP2D6 in human liver microsomes 34464130
Nuclear receptor ROR-gamma IC50 = 316.0 nM 6.5 Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was ... -
Nuclear receptor ROR-gamma IC50 = 316.0 nM 6.5 Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 34000.0 nM 4.47 Inhibition of human ERG 34464130

Literature References

PubMed DOI Target Context # Activities
34464130 10.1021/acs.jmedchem.1c01197 Nuclear receptor ROR-gamma 1
34464130 10.1021/acs.jmedchem.1c01197 Unchecked 1
34464130 10.1021/acs.jmedchem.1c01197 ADMET 1
34464130 10.1021/acs.jmedchem.1c01197 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34464130 10.1021/acs.jmedchem.1c01197 Cytochrome P450 2D6 1
34464130 10.1021/acs.jmedchem.1c01197 No relevant target 1

Data from ChEMBL 36 via Core Engine