Compound Detail
CHEMBL5266226
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C(F)(F)F)cc4n3[C@H](C)c3ccc(F)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5266226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPMTUCCYXWPTAN-HXUWFJFHSA-N |
4
Targets
4
Activities
1
Assay Types
15
PK Parameters
10
Publications
0
Known Names
Molecular Properties
609.6
MW (Da)
7.45
ALogP
5
HBA
1
HBD
81.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.33 | 5.33 | 4620.0 | 1 |
| LNCaP C4-2B CHEMBL4296461 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.09 | 5.09 | 8070.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 27847.06 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 28434.14 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 16536.55 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 16778.29 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 30227179.53 | nM | Rattus norvegicus |
| Cmax | 4121545.15 | nM | Rattus norvegicus |
| F | 11.88 | % | Rattus norvegicus |
| T1/2 | 0.0505 | hr | Homo sapiens |
| T1/2 | 0.3735 | hr | Rattus norvegicus |
| T1/2 | 4.72 | hr | Rattus norvegicus |
| T1/2 | 3.65 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Vd | 1.2 | L.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 | = | 24.0 | nM | 7.62 | Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) ... | 34121397 |
| CWR22R | IC50 | = | 4620.0 | nM | 5.33 | Antiproliferative activity against human 22Rv1 cells assessed as cell viability ... | 34121397 |
| LNCaP C4-2B | IC50 | = | 6200.0 | nM | 5.21 | Antiproliferative activity against human LNCaP C4-2B cells assessed as cell viab... | 34121397 |
| LNCaP | IC50 | = | 8070.0 | nM | 5.09 | Antiproliferative activity against human LNCaP cells assessed as cell viability ... | 34121397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34121397 | 10.1021/acs.jmedchem.1c00763 | ADMET | 15 |
| 34121397 | 10.1021/acs.jmedchem.1c00763 | Nuclear receptor ROR-gamma | 3 |
| 34121397 | 10.1021/acs.jmedchem.1c00763 | Unchecked | 3 |
| 34121397 | 10.1021/acs.jmedchem.1c00763 | Bile acid receptor | 1 |
| 34121397 | 10.1021/acs.jmedchem.1c00763 | Oxysterols receptor LXR-alpha | 1 |
| 34121397 | 10.1021/acs.jmedchem.1c00763 | Nuclear receptor ROR-beta | 1 |
| 34121397 | 10.1021/acs.jmedchem.1c00763 | Nuclear receptor ROR-alpha | 1 |
| 34121397 | 10.1021/acs.jmedchem.1c00763 | LNCaP | 1 |
| 34121397 | 10.1021/acs.jmedchem.1c00763 | LNCaP C4-2B | 1 |
| 34121397 | 10.1021/acs.jmedchem.1c00763 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine