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Compound Detail

CHEMBL4228640

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Nc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2c(F)cccc2C(F)(F)F)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228640
Phase Preclinical
Structure Type MOL
InChI Key HWKYRJMHDGNBPL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.3
MW (Da)
5.80
ALogP
4
HBA
1
HBD
56.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H9F7N2OS
MW 434.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-beta
CHEMBL3091268
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-beta IC50 = 130.0 nM 6.89 Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD... 29534930

Literature References

PubMed DOI Target Context # Activities
29534930 10.1016/j.bmcl.2018.03.001 Nuclear receptor ROR-beta 1
29534930 10.1016/j.bmcl.2018.03.001 Nuclear receptor ROR-gamma 1

Data from ChEMBL 36 via Core Engine