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Compound Detail

CHEMBL4129202

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CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129202
Phase Preclinical
Structure Type MOL
InChI Key YBTHMLBUJBBJME-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

557.8
MW (Da)
5.66
ALogP
6
HBA
3
HBD
108.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39N3O4S2
MW 557.78
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.77

Activity Summary

IC50 6 meas. best 8.7
Kd 3 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 8.96 8.96 1.1 2
Unchecked
CHEMBL612545
 IC50 8.7 8.0333 2.0 3
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 8.59 7.9433 2.6 3
Nuclear receptor ROR-beta
CHEMBL3091268
 Kd 5.43 5.43 3700.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.7833 hr Rattus norvegicus
T1/2 1.25 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Kd = 1.1 nM 8.96 Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) express... 29631962
Nuclear receptor ROR-gamma Kd = 1.1 nM 8.96 Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... 32334912
Unchecked IC50 = 2.0 nM 8.7 RORgamma Gal4 Reporter Gene Assay (FF): Cells were incubated for additional 16 h... -
Unchecked IC50 = 2.0 nM 8.7 RORgamma Gal4 Reporter Gene Assay (REN): Cells were incubated for additional 16 ... -
Nuclear receptor ROR-gamma IC50 = 2.6 nM 8.59 Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 resid... 29631962
Nuclear receptor ROR-gamma IC50 = 2.6 nM 8.59 Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... 32334912
Unchecked IC50 = 200.0 nM 6.7 RORgamma Gal4 Reporter Gene Assay (FRET): Determination of a ligand mediated Gal... -
Nuclear receptor ROR-gamma IC50 = 222.0 nM 6.65 Inverse agonist activity at RORgammat in human whole blood assessed as inhibitio... 32336498
Nuclear receptor ROR-beta Kd = 3700.0 nM 5.43 Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expresse... 29631962

Literature References

PubMed DOI Target Context # Activities
29631962 10.1016/j.bmcl.2018.03.093 Nuclear receptor ROR-gamma 3
29631962 10.1016/j.bmcl.2018.03.093 Nuclear receptor subfamily 1 group I member 2 2
32336498 10.1016/j.bmcl.2020.127205 Nuclear receptor ROR-gamma 2
32336498 10.1016/j.bmcl.2020.127205 ADMET 2
32334912 10.1016/j.bmcl.2020.127174 Nuclear receptor ROR-gamma 2
32334912 10.1016/j.bmcl.2020.127174 No relevant target 2
29631962 10.1016/j.bmcl.2018.03.093 Nuclear receptor ROR-beta 1
29631962 10.1016/j.bmcl.2018.03.093 Unchecked 1
32336498 10.1016/j.bmcl.2020.127205 No relevant target 1
32336498 10.1016/j.bmcl.2020.127205 Cytochrome P450 2C19 1
32336498 10.1016/j.bmcl.2020.127205 Cytochrome P450 2C9 1
32336498 10.1016/j.bmcl.2020.127205 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine