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Compound Detail

CHEMBL4071285

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Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071285
Phase Preclinical
Structure Type MOL
InChI Key QOYQIWQMFXCUDP-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

494.8
MW (Da)
6.88
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18Cl3N3O
MW 494.81
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.68

Activity Summary

IC50 4 meas. best 6.66
Kd 4 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 7.5 6.585 32.0 4
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 6.66 6.27 220.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Kd = 32.0 nM 7.5 Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1... 29079472
Nuclear receptor ROR-gamma Kd = 160.0 nM 6.8 Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escher... 28318945
Nuclear receptor ROR-gamma Kd = 160.0 nM 6.8 Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1... 29079472
Nuclear receptor ROR-gamma IC50 = 220.0 nM 6.66 Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to... 29079472
Nuclear receptor ROR-gamma IC50 = 260.0 nM 6.58 Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T ... 28318945
Nuclear receptor ROR-gamma IC50 = 260.0 nM 6.58 Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to... 29079472
Nuclear receptor ROR-gamma IC50 = 5500.0 nM 5.26 Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to... 29079472
Nuclear receptor ROR-gamma Kd = 5700.0 nM 5.24 Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1... 29079472

Literature References

PubMed DOI Target Context # Activities
29079472 10.1016/j.bmcl.2017.10.027 Nuclear receptor ROR-gamma 9
28318945 10.1016/j.bmcl.2017.02.044 Nuclear receptor ROR-gamma 3

Data from ChEMBL 36 via Core Engine