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Compound Detail

CHEMBL3905654

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COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3905654
Phase Preclinical
Structure Type MOL
InChI Key HVSWHSCHDKSPHW-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

568.0
MW (Da)
5.93
ALogP
7
HBA
1
HBD
86.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25ClF3N5O2
MW 568.00
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.95

Activity Summary

Kd 7 meas. best 10.0
IC50 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 10.0 8.8275 0.1 4
Unchecked
CHEMBL612545
 Kd 9.85 8.4367 0.1 3
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 8.48 8.445 3.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Kd = 0.1 nM 10.0 Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-... 31010722
Nuclear receptor ROR-gamma Kd = 0.14 nM 9.85 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Unchecked Kd = 0.14 nM 9.85 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma Kd = 1.1 nM 8.96 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Unchecked Kd = 1.1 nM 8.96 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma IC50 = 3.3 nM 8.48 Inverse agonist activity at RORgammat in human PBMC derived CD4-positive T cells... 31010722
Nuclear receptor ROR-gamma IC50 = 3.9 nM 8.41 Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD ex... 31010722
Nuclear receptor ROR-gamma Kd = 320.0 nM 6.5 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Unchecked Kd = 320.0 nM 6.5 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -

Literature References

PubMed DOI Target Context # Activities
31010722 10.1016/j.bmcl.2019.04.021 Nuclear receptor ROR-gamma 5
31010722 10.1016/j.bmcl.2019.04.021 No relevant target 2
31010722 10.1016/j.bmcl.2019.04.021 ADMET 2

Data from ChEMBL 36 via Core Engine