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Compound Detail

CHEMBL4168496

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CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168496
Phase Preclinical
Structure Type MOL
InChI Key YOJMBDUWFJVSKK-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
4.04
ALogP
7
HBA
2
HBD
125.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22FN3O5S2
MW 515.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.34

Activity Summary

IC50 7 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 8.05 7.378 9.0 5
Nuclear receptor ROR-alpha
CHEMBL5868
 IC50 4.72 4.61 19000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 2.5 mL.min-1.kg-1 Rattus norvegicus
CL 2.5 mL.min-1.kg-1 Rattus norvegicus
F 18.0 % Rattus norvegicus
F 19.0 % Rattus norvegicus
Fu 0.013 - Homo sapiens
Fu 0.013 - Homo sapiens
T1/2 3.0 hr Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 9.0 nM 8.05 Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)t... 30095900
Nuclear receptor ROR-gamma IC50 = 57.0 nM 7.24 Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition... 30095900
Nuclear receptor ROR-gamma IC50 = 63.0 nM 7.2 Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to ... 30095900
Nuclear receptor ROR-gamma IC50 = 63.1 nM 7.2 Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of ... 31223457
Nuclear receptor ROR-gamma IC50 = 63.1 nM 7.2 Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518... 31223457
Nuclear receptor ROR-alpha IC50 = 19000.0 nM 4.72 Inverse agonist activity at His6-tcs-human RORalpha LBD assessed as inhibition o... 30095900
Nuclear receptor ROR-alpha IC50 = 31622.78 nM 4.5 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 10
30095900 10.1021/acs.jmedchem.8b00783 Nuclear receptor ROR-gamma 5
30095900 10.1021/acs.jmedchem.8b00783 Rattus norvegicus 5
31223457 10.1021/acsmedchemlett.9b00158 Nuclear receptor ROR-gamma 5
30095900 10.1021/acs.jmedchem.8b00783 ADMET 4
30095900 10.1021/acs.jmedchem.8b00783 No relevant target 2
30095900 10.1021/acs.jmedchem.8b00783 Hepatocyte 2
30095900 10.1021/acs.jmedchem.8b00783 Nuclear receptor ROR-alpha 2
31223457 10.1021/acsmedchemlett.9b00158 No relevant target 2
31223457 10.1021/acsmedchemlett.9b00158 Nuclear receptor ROR-alpha 2
30095900 10.1021/acs.jmedchem.8b00783 Nuclear receptor ROR-beta 1
30095900 10.1021/acs.jmedchem.8b00783 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine