Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3896579

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3896579
Phase Preclinical
Structure Type MOL
InChI Key YKOCDXNRGRBHBI-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

607.0
MW (Da)
6.94
ALogP
6
HBA
1
HBD
73.1
PSA (Ų)
0.21
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 C29H21ClF6N4O2
MW 606.95
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.80

Activity Summary

Kd 7 meas. best 8.82
IC50 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 8.82 8.285 1.5 4
Unchecked
CHEMBL612545
 Kd 8.82 8.1067 1.5 3
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.28 7.1 53.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Kd = 1.5 nM 8.82 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma Kd = 1.5 nM 8.82 Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escher... 28318945
Unchecked Kd = 1.5 nM 8.82 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma Kd = 9.5 nM 8.02 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Unchecked Kd = 9.5 nM 8.02 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma Kd = 33.0 nM 7.48 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Unchecked Kd = 33.0 nM 7.48 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma IC50 = 53.0 nM 7.28 Inverse agonist activity at RORgammat in human Th17 cells assessed as inhibition... 28318945
Nuclear receptor ROR-gamma IC50 = 120.0 nM 6.92 Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T ... 28318945

Literature References

PubMed DOI Target Context # Activities
28318945 10.1016/j.bmcl.2017.02.044 Nuclear receptor ROR-gamma 5

Data from ChEMBL 36 via Core Engine