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Compound Detail

CHEMBL4877500

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CC(=O)N1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877500
Phase Preclinical
Structure Type MOL
InChI Key KEKPYTHQPDLLDE-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

564.5
MW (Da)
4.22
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22F6N2O5S
MW 564.50
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.80

Activity Summary

IC50 10 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 8.2 7.6471 6.3 7
Unchecked
CHEMBL612545
 IC50 8.15 8.15 7.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 8.0 8.0 10.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.75 4.75 18000.0 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
Nuclear receptor ROR-gamma IC50 = 6.31 nM 8.2 FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900).... -
Nuclear receptor ROR-gamma IC50 = 6.31 nM 8.2 FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900).... -
Unchecked IC50 = 7.0 nM 8.15 Suppression of IL-17A production in human Th17 cells incubated for 4 days by IL-... 34464130
Cytochrome P450 2D6 IC50 = 10.0 nM 8.0 Inhibition of CYP2D6 in human liver microsomes 34464130
Nuclear receptor ROR-gamma IC50 = 12.6 nM 7.9 FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900).... -
Nuclear receptor ROR-gamma IC50 = 39.8 nM 7.4 Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was ... -
Nuclear receptor ROR-gamma IC50 = 39.8 nM 7.4 Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was ... -
Nuclear receptor ROR-gamma IC50 = 59.0 nM 7.23 Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived c... 34464130
Nuclear receptor ROR-gamma IC50 = 63.1 nM 7.2 Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 18000.0 nM 4.75 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