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Compound Detail

CHEMBL4562895

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CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562895
Phase Preclinical
Structure Type MOL
InChI Key HJJYGXDBXQAVQG-QGZVFWFLSA-N
4
Targets
9
Activities
1
Assay Types
11
PK Parameters
15
Publications
0
Known Names

Molecular Properties

526.5
MW (Da)
3.61
ALogP
5
HBA
3
HBD
112.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F6N2O5S
MW 526.46
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.18

Activity Summary

IC50 9 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.66 7.59 22.0 2
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.5 7.26 31.6 4
Nuclear receptor ROR-gamma
CHEMBL1293231
 IC50 6.92 6.91 120.0 2
Nuclear receptor ROR-alpha
CHEMBL5868
 IC50 6.3 6.3 501.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.2 mL.min-1.kg-1 Rattus norvegicus
CL 14.0 mL.min-1.kg-1 Mus musculus
F 20.0 % Rattus norvegicus
F 27.0 % Mus musculus
Fu 0.12 - Homo sapiens
Fu 0.12 - Mus musculus
Fu 0.17 - Rattus norvegicus
Fu - - Canis lupus familiaris
Fu 0.12 - Homo sapiens
T1/2 3.7 hr Rattus norvegicus
T1/2 3.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22.0 nM 7.66 Suppression of IL-17A production in human Th17 cells assessed as unbound concent... 34464130
Unchecked IC50 = 30.0 nM 7.52 Suppression of IL-17A production in human Th17 cells incubated for 4 days by IL-... 34464130
Nuclear receptor ROR-gamma IC50 = 31.62 nM 7.5 Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of ... 31223457
Nuclear receptor ROR-gamma IC50 = 31.62 nM 7.5 Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518... 31223457
Nuclear receptor ROR-gamma IC50 = 50.12 nM 7.3 Displacement of tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phe... 31223457
Nuclear receptor ROR-gamma IC50 = 120.0 nM 6.92 Inverse agonist activity at mouse RORC ligand binding domain incubated for 30 mi... 34464130
Nuclear receptor ROR-gamma IC50 = 125.89 nM 6.9 Displacement of tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phe... 31223457
Nuclear receptor ROR-gamma IC50 = 182.0 nM 6.74 Inverse agonist activity at human RORC ligand binding domain incubated for 30 mi... 34464130
Nuclear receptor ROR-alpha IC50 = 501.19 nM 6.3 Agonist activity at human His6-tcs-RORalpha LBD assessed as PGC1alpha peptide (1... 31223457

Literature References

PubMed DOI Target Context # Activities
31223457 10.1021/acsmedchemlett.9b00158 ADMET 16
34464130 10.1021/acs.jmedchem.1c01197 ADMET 14
31223457 10.1021/acsmedchemlett.9b00158 Nuclear receptor ROR-gamma 7
31223457 10.1021/acsmedchemlett.9b00158 No relevant target 2
31223457 10.1021/acsmedchemlett.9b00158 Nuclear receptor ROR-alpha 2
34464130 10.1021/acs.jmedchem.1c01197 Unchecked 2
34464130 10.1021/acs.jmedchem.1c01197 Nuclear receptor ROR-gamma 2
34464130 10.1021/acs.jmedchem.1c01197 Nuclear receptor ROR-alpha 2
31223457 10.1021/acsmedchemlett.9b00158 Mus musculus 1
34464130 10.1021/acs.jmedchem.1c01197 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34464130 10.1021/acs.jmedchem.1c01197 Nuclear receptor ROR-beta 1
34464130 10.1021/acs.jmedchem.1c01197 Cytochrome P450 1A2 1
34464130 10.1021/acs.jmedchem.1c01197 Cytochrome P450 2C19 1
34464130 10.1021/acs.jmedchem.1c01197 Cytochrome P450 2C9 1
34464130 10.1021/acs.jmedchem.1c01197 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine