Compound Detail
CHEMBL3314017
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CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)F)c(Cl)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3314017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXZOXZKEQLBDCW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
514.4
MW (Da)
6.24
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.5
EC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 462.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1182.0 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 1.0 | nM | 9.0 | Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 pro... | 24502334 |
| Nuclear receptor ROR-gamma | IC50 | = | 3.162 | nM | 8.5 | Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induc... | 26191367 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Th17 cell differentiation in mouse CD4-positive T cells incubated ... | 26191367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191367 | 10.1021/acsmedchemlett.5b00122 | Nuclear receptor ROR-gamma | 2 |
| 24502334 | 10.1021/jm401901d | Nuclear receptor ROR-gamma | 1 |
| 26191367 | 10.1021/acsmedchemlett.5b00122 | ADMET | 1 |
| 26191367 | 10.1021/acsmedchemlett.5b00122 | Unchecked | 1 |
| 26191367 | 10.1021/acsmedchemlett.5b00122 | Brain | 1 |
| 26191367 | 10.1021/acsmedchemlett.5b00122 | Blood | 1 |
Data from ChEMBL 36 via Core Engine