Compound Detail
CHEMBL5288443
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CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3[C@@H](C)c3ccc(C)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5288443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGPRUALXJOEVNF-DEOSSOPVSA-N |
4
Targets
4
Activities
1
Assay Types
15
PK Parameters
10
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
6.90
ALogP
5
HBA
1
HBD
81.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| LNCaP C4-2B CHEMBL4296461 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.32 | 5.32 | 4820.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6409.18 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6427.37 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2437.01 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2500.53 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.17 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 21482608.62 | nM | Rattus norvegicus |
| Cmax | 1234108.5 | nM | Rattus norvegicus |
| F | 7.6 | % | Rattus norvegicus |
| T1/2 | 0.05433 | hr | Homo sapiens |
| t1/2 | - | - | Rattus norvegicus |
| T1/2 | 1.07 | hr | Rattus norvegicus |
| T1/2 | 2.43 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 1.5 | hr | Rattus norvegicus |
| Vd | 1.23 | 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 | = | 11.0 | nM | 7.96 | Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) ... | 34121397 |
| LNCaP C4-2B | IC50 | = | 4400.0 | nM | 5.36 | Antiproliferative activity against human LNCaP C4-2B cells assessed as cell viab... | 34121397 |
| LNCaP | IC50 | = | 4820.0 | nM | 5.32 | Antiproliferative activity against human LNCaP cells assessed as cell viability ... | 34121397 |
| CWR22R | IC50 | = | 11100.0 | nM | 4.96 | Antiproliferative activity against human 22Rv1 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 | Unchecked | 4 |
| 34121397 | 10.1021/acs.jmedchem.1c00763 | Nuclear receptor ROR-gamma | 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