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Compound Detail

CHEMBL4128042

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C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128042
Phase Preclinical
Structure Type MOL
InChI Key PSFPATVFAWGHAJ-BUKVSMQUSA-N
3
Targets
9
Activities
3
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

591.7
MW (Da)
6.26
ALogP
5
HBA
3
HBD
108.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36F3N3O4S
MW 591.70
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.33

Activity Summary

IC50 5 meas. best 9.0
EC50 2 meas. best 7.22
Kd 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 8.0 1.0 3
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 8.92 8.92 1.2 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 8.82 8.82 1.5 1
Nuclear receptor ROR-beta
CHEMBL3091268
 Kd 7.89 7.89 13.0 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 7.22 6.76 60.0 2
Nuclear receptor ROR-beta
CHEMBL3091268
 IC50 7.08 7.08 83.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.5 hr Rattus norvegicus
T1/2 3.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 RORgamma Gal4 Reporter Gene Assay (REN): Cells were incubated for additional 16 ... -
Nuclear receptor ROR-gamma IC50 = 1.2 nM 8.92 Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 resid... 29631962
Nuclear receptor ROR-gamma Kd = 1.5 nM 8.82 Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) express... 29631962
Unchecked IC50 = 2.0 nM 8.7 RORgamma Gal4 Reporter Gene Assay (FF): Cells were incubated for additional 16 h... -
Nuclear receptor ROR-beta Kd = 13.0 nM 7.89 Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expresse... 29631962
Nuclear receptor ROR-gamma EC50 = 60.0 nM 7.22 Inverse agonist activity at RORgammat in human CD4 positive T cells assessed as ... 29631962
Nuclear receptor ROR-beta IC50 = 83.0 nM 7.08 Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residue... 29631962
Nuclear receptor ROR-gamma EC50 = 505.0 nM 6.3 Inverse agonist activity at RORgammat in human whole blood assessed as reduction... 29631962
Unchecked IC50 = 501.0 nM 6.3 RORgamma Gal4 Reporter Gene Assay (FRET): Determination of a ligand mediated Gal... -

Literature References

PubMed DOI Target Context # Activities
29631962 10.1016/j.bmcl.2018.03.093 Nuclear receptor ROR-gamma 7
29631962 10.1016/j.bmcl.2018.03.093 Nuclear receptor ROR-beta 3
29631962 10.1016/j.bmcl.2018.03.093 Nuclear receptor subfamily 1 group I member 2 2
29631962 10.1016/j.bmcl.2018.03.093 No relevant target 2
29631962 10.1016/j.bmcl.2018.03.093 ADMET 2
29631962 10.1016/j.bmcl.2018.03.093 Cytochrome P450 1A2 1
29631962 10.1016/j.bmcl.2018.03.093 Cytochrome P450 2C19 1
29631962 10.1016/j.bmcl.2018.03.093 Cytochrome P450 2C8 1
29631962 10.1016/j.bmcl.2018.03.093 Cytochrome P450 2C9 1
29631962 10.1016/j.bmcl.2018.03.093 Cytochrome P450 2D6 1
29631962 10.1016/j.bmcl.2018.03.093 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine