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Compound Detail

CHEMBL4465197

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CCCCCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465197
Phase Preclinical
Structure Type MOL
InChI Key GZCWOXGIKJYICC-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
6.71
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F7NO2
MW 465.41
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.70

Activity Summary

IC50 9 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 6.09 5.685 820.0 2
Bile acid receptor
CHEMBL2047
 IC50 5.9 5.9 1250.0 1
Nuclear receptor ROR-alpha
CHEMBL5868
 IC50 5.76 5.76 1740.0 1
LNCaP C4-2B
CHEMBL4296461
 IC50 5.26 5.26 5530.0 1
CWR22R
CHEMBL612657
 IC50 5.25 5.25 5640.0 1
LNCaP
CHEMBL612518
 IC50 5.15 5.15 7130.0 1
PC-3
CHEMBL390
 IC50 4.91 4.91 12360.0 1
DU-145
CHEMBL613508
 IC50 4.59 4.59 25640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 820.0 nM 6.09 Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed i... 30964293
Bile acid receptor IC50 = 1250.0 nM 5.9 Inverse agonist activity at Gal4-fused FXR LBD (unknown origin) expressed in 293... 30964293
Nuclear receptor ROR-alpha IC50 = 1740.0 nM 5.76 Inverse agonist activity at Gal4-fused RORalpha LBD (unknown origin) expressed i... 30964293
Nuclear receptor ROR-gamma IC50 = 5310.0 nM 5.28 Inverse agonist activity at human N-terminal His6-tagged RORgamma (262 to 507 re... 30964293
LNCaP C4-2B IC50 = 5530.0 nM 5.26 Antiproliferative activity against human C4-2B cells measured after 96 hrs by ce... 30964293
CWR22R IC50 = 5640.0 nM 5.25 Antiproliferative activity against human 22Rv1 cells measured after 96 hrs by ce... 30964293
LNCaP IC50 = 7130.0 nM 5.15 Antiproliferative activity against human LNCAP cells measured after 96 hrs by ce... 30964293
PC-3 IC50 = 12360.0 nM 4.91 Antiproliferative activity against human PC3 cells measured after 72 hrs by cell... 30964293
DU-145 IC50 = 25640.0 nM 4.59 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 Nuclear receptor ROR-gamma 3
30964293 10.1021/acs.jmedchem.9b00327 Nuclear receptor ROR-alpha 2
30964293 10.1021/acs.jmedchem.9b00327 Bile acid receptor 2
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 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