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Compound Detail

CHEMBL4439690

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CCS(=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 CHEMBL4439690
Phase Preclinical
Structure Type MOL
InChI Key AUIAOCHKUNGZHV-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
13
PK Parameters
11
Publications
0
Known Names

Molecular Properties

563.5
MW (Da)
5.78
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F7NO4S
MW 563.49
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.28

Activity Summary

IC50 7 meas. best 7.52
Kd 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.52 6.82 30.0 2
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 6.42 6.42 380.0 1
LNCaP
CHEMBL612518
 IC50 5.23 5.23 5830.0 1
LNCaP C4-2B
CHEMBL4296461
 IC50 4.98 4.98 10570.0 1
CWR22R
CHEMBL612657
 IC50 4.85 4.85 14170.0 1
PC-3
CHEMBL390
 IC50 4.72 4.72 19250.0 1
DU-145
CHEMBL613508
 IC50 4.43 4.43 36920.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6105.0 ng.hr.mL-1 Rattus norvegicus
AUC 7398.0 ng.hr.mL-1 Rattus norvegicus
AUC 18829.0 ng.hr.mL-1 Rattus norvegicus
AUC 19577.0 ng.hr.mL-1 Rattus norvegicus
CL 4.538 mL.min-1.kg-1 Rattus norvegicus
Cmax 1451.67 nM Rattus norvegicus
Cmax 2129.59 nM Rattus norvegicus
F 59.0 % Rattus norvegicus
T1/2 9.98 hr Rattus norvegicus
T1/2 7.32 hr Rattus norvegicus
Tmax 0.14 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus
Vz 3935.0 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 = 30.0 nM 7.52 Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed i... 30964293
Nuclear receptor ROR-gamma Kd = 380.0 nM 6.42 Binding affinity to human N-terminal His6-tagged RORgamma (262 to 507 residues) ... 30964293
Nuclear receptor ROR-gamma IC50 = 750.0 nM 6.12 Inverse agonist activity at human N-terminal His6-tagged RORgamma (262 to 507 re... 30964293
LNCaP IC50 = 5830.0 nM 5.23 Antiproliferative activity against human LNCAP cells measured after 96 hrs by ce... 30964293
LNCaP C4-2B IC50 = 10570.0 nM 4.98 Antiproliferative activity against human C4-2B cells measured after 96 hrs by ce... 30964293
CWR22R IC50 = 14170.0 nM 4.85 Antiproliferative activity against human 22Rv1 cells measured after 96 hrs by ce... 30964293
PC-3 IC50 = 19250.0 nM 4.72 Antiproliferative activity against human PC3 cells measured after 72 hrs by cell... 30964293
DU-145 IC50 = 36920.0 nM 4.43 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 16
30964293 10.1021/acs.jmedchem.9b00327 Nuclear receptor ROR-gamma 11
30964293 10.1021/acs.jmedchem.9b00327 LNCaP 3
30964293 10.1021/acs.jmedchem.9b00327 CWR22R 3
30964293 10.1021/acs.jmedchem.9b00327 LNCaP C4-2B 3
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 DU-145 1
30964293 10.1021/acs.jmedchem.9b00327 PC-3 1

Data from ChEMBL 36 via Core Engine