Compound Detail
CHEMBL4455520
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COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4455520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TTYJSEXJXBHJKM-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
565.5
MW (Da)
5.53
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.05 | 6.185 | 90.0 | 2 |
| LNCaP CHEMBL612518 | IC50 | 4.83 | 4.83 | 14830.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.63 | 4.63 | 23590.0 | 1 |
| LNCaP C4-2B CHEMBL4296461 | IC50 | 4.62 | 4.62 | 23790.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.51 | 4.51 | 30880.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 90.0 | nM | 7.05 | Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed i... | 30964293 |
| Nuclear receptor ROR-gamma | IC50 | = | 4830.0 | nM | 5.32 | Inverse agonist activity at human N-terminal His6-tagged RORgamma (262 to 507 re... | 30964293 |
| LNCaP | IC50 | = | 14830.0 | nM | 4.83 | Antiproliferative activity against human LNCAP cells measured after 96 hrs by ce... | 30964293 |
| CWR22R | IC50 | = | 23590.0 | nM | 4.63 | Antiproliferative activity against human 22Rv1 cells measured after 96 hrs by ce... | 30964293 |
| LNCaP C4-2B | IC50 | = | 23790.0 | nM | 4.62 | Antiproliferative activity against human C4-2B cells measured after 96 hrs by ce... | 30964293 |
| PC-3 | IC50 | = | 30880.0 | nM | 4.51 | Antiproliferative activity against human PC3 cells measured after 72 hrs by cell... | 30964293 |
| DU-145 | IC50 | = | 60000.0 | nM | 4.22 | 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 | 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