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Compound Detail

CHEMBL3964680

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COc1nc2ccc(C(O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3964680
Phase Preclinical
Structure Type MOL
InChI Key QBIGUDRHHJTXKG-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

581.1
MW (Da)
6.17
ALogP
6
HBA
1
HBD
80.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H33ClN4O3
MW 581.12
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.23

Activity Summary

Kd 8 meas. best 8.44
IC50 2 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 8.44 7.782 3.6 5
Unchecked
CHEMBL612545
 Kd 8.33 7.7867 4.7 3
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.62 7.235 24.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Kd = 3.6 nM 8.44 Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1... 29079472
Nuclear receptor ROR-gamma Kd = 4.7 nM 8.33 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Unchecked Kd = 4.7 nM 8.33 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma Kd = 12.0 nM 7.92 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Unchecked Kd = 12.0 nM 7.92 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma IC50 = 24.0 nM 7.62 Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to... 29079472
Nuclear receptor ROR-gamma Kd = 77.0 nM 7.11 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma Kd = 77.0 nM 7.11 Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1... 29079472
Unchecked Kd = 77.0 nM 7.11 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma IC50 = 140.0 nM 6.85 Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to... 29079472

Literature References

PubMed DOI Target Context # Activities
29079472 10.1016/j.bmcl.2017.10.027 Nuclear receptor ROR-gamma 6

Data from ChEMBL 36 via Core Engine