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Compound Detail

CHEMBL3957588

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COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3957588
Phase Preclinical
Structure Type MOL
InChI Key UWOBQISTECYGOP-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

570.5
MW (Da)
6.34
ALogP
7
HBA
1
HBD
78.0
PSA (Ų)
0.24
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 C31H25Cl2N5O2
MW 570.48
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -1.26

Activity Summary

Kd 9 meas. best 8.04
IC50 5 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 8.04 7.2533 9.2 6
Unchecked
CHEMBL612545
 Kd 7.7 7.0533 20.0 3
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.14 6.908 73.0 5

Pharmacokinetic Data

Parameter Value Units Species
CL 11.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 459.26 nM Rattus norvegicus
F 42.0 % Rattus norvegicus
T1/2 5.6 hr Rattus norvegicus
T1/2 5.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Kd = 9.2 nM 8.04 Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escher... 28318945
Nuclear receptor ROR-gamma Kd = 9.2 nM 8.04 Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1... 29079472
Nuclear receptor ROR-gamma Kd = 20.0 nM 7.7 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Unchecked Kd = 20.0 nM 7.7 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma Kd = 43.0 nM 7.37 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Unchecked Kd = 43.0 nM 7.37 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Nuclear receptor ROR-gamma IC50 = 73.0 nM 7.14 Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T ... 28318945
Nuclear receptor ROR-gamma IC50 = 73.0 nM 7.14 Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to... 29079472
Nuclear receptor ROR-gamma IC50 = 85.0 nM 7.07 Inverse agonist activity at RORgammat in human Th17 cells assessed as inhibition... 28318945
Nuclear receptor ROR-gamma IC50 = 95.0 nM 7.02 Inverse agonist activity at RORgammat in human PBMC derived CD4-positive T cells... 31010722
Nuclear receptor ROR-gamma Kd = 520.0 nM 6.28 Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1... 29079472
Nuclear receptor ROR-gamma IC50 = 670.0 nM 6.17 Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to... 29079472
Nuclear receptor ROR-gamma Kd = 810.0 nM 6.09 ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... -
Unchecked Kd = 810.0 nM 6.09 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 ADMET 8
29079472 10.1016/j.bmcl.2017.10.027 Nuclear receptor ROR-gamma 6
28318945 10.1016/j.bmcl.2017.02.044 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 Nuclear receptor ROR-gamma 2

Data from ChEMBL 36 via Core Engine