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Compound Detail

CHEMBL4558865

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CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4558865
Phase Preclinical
Structure Type MOL
InChI Key WNWGNEFBMPLDGY-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
13
PK Parameters
11
Publications
0
Known Names

Molecular Properties

549.5
MW (Da)
5.39
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.40
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18F7NO4S
MW 549.46
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.16

Activity Summary

IC50 7 meas. best 6.92
Kd 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 6.92 6.28 120.0 2
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 6.25 6.25 560.0 1
LNCaP
CHEMBL612518
 IC50 4.96 4.96 11100.0 1
LNCaP C4-2B
CHEMBL4296461
 IC50 4.86 4.86 13820.0 1
CWR22R
CHEMBL612657
 IC50 4.74 4.74 18210.0 1
PC-3
CHEMBL390
 IC50 4.66 4.66 21840.0 1
DU-145
CHEMBL613508
 IC50 4.38 4.38 41230.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7660.0 ng.hr.mL-1 Rattus norvegicus
AUC 10352.0 ng.hr.mL-1 Rattus norvegicus
AUC 21645.0 ng.hr.mL-1 Rattus norvegicus
AUC 24481.0 ng.hr.mL-1 Rattus norvegicus
CL 3.229 mL.min-1.kg-1 Rattus norvegicus
Cmax 1783.57 nM Rattus norvegicus
Cmax 2593.46 nM Rattus norvegicus
F 52.0 % Rattus norvegicus
T1/2 12.71 hr Rattus norvegicus
T1/2 8.67 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus
Tmax 5.33 hr Rattus norvegicus
Vz 3544.0 mg kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 120.0 nM 6.92 Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed i... 30964293
Nuclear receptor ROR-gamma Kd = 560.0 nM 6.25 Binding affinity to human N-terminal His6-tagged RORgamma (262 to 507 residues) ... 30964293
Nuclear receptor ROR-gamma IC50 = 2280.0 nM 5.64 Inverse agonist activity at human N-terminal His6-tagged RORgamma (262 to 507 re... 30964293
LNCaP IC50 = 11100.0 nM 4.96 Antiproliferative activity against human LNCAP cells measured after 96 hrs by ce... 30964293
LNCaP C4-2B IC50 = 13820.0 nM 4.86 Antiproliferative activity against human C4-2B cells measured after 96 hrs by ce... 30964293
CWR22R IC50 = 18210.0 nM 4.74 Antiproliferative activity against human 22Rv1 cells measured after 96 hrs by ce... 30964293
PC-3 IC50 = 21840.0 nM 4.66 Antiproliferative activity against human PC3 cells measured after 72 hrs by cell... 30964293
DU-145 IC50 = 41230.0 nM 4.38 Antiproliferative activity against human DU145 cells measured after 72 hrs by ce... 30964293

Literature References

PubMed DOI Target Context # Activities
30964293 10.1021/acs.jmedchem.9b00327 ADMET 14
30964293 10.1021/acs.jmedchem.9b00327 Nuclear receptor ROR-gamma 7
30964293 10.1021/acs.jmedchem.9b00327 Nuclear receptor ROR-alpha 1
30964293 10.1021/acs.jmedchem.9b00327 Nuclear receptor ROR-beta 1
30964293 10.1021/acs.jmedchem.9b00327 Oxysterols receptor LXR-alpha 1
30964293 10.1021/acs.jmedchem.9b00327 Bile acid receptor 1
30964293 10.1021/acs.jmedchem.9b00327 LNCaP 1
30964293 10.1021/acs.jmedchem.9b00327 CWR22R 1
30964293 10.1021/acs.jmedchem.9b00327 LNCaP C4-2B 1
30964293 10.1021/acs.jmedchem.9b00327 DU-145 1
30964293 10.1021/acs.jmedchem.9b00327 PC-3 1

Data from ChEMBL 36 via Core Engine