Compound Detail
CHEMBL3609408
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CS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3609408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKJULTWNHWSAFM-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
518.3
MW (Da)
6.14
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.3 | 7.8767 | 5.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 658.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 835.0 | ng.hr.mL-1 | Mus musculus |
| CL | 5.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 411.89 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 9.7 | hr | Mus musculus |
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 5.012 | nM | 8.3 | Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induc... | 26191367 |
| Nuclear receptor ROR-gamma | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human APC-labeled RORgammat LBD (262 to 518 residues) transfected ... | 34957834 |
| Unchecked | IC50 | = | 39.81 | nM | 7.4 | Inhibition of Th17 cell differentiation in mouse CD4-positive T cells incubated ... | 26191367 |
| Nuclear receptor ROR-gamma | IC50 | = | 47.0 | nM | 7.33 | Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measure... | 34957834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191367 | 10.1021/acsmedchemlett.5b00122 | Mus musculus | 7 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | Mus musculus | 3 |
| 26191367 | 10.1021/acsmedchemlett.5b00122 | Nuclear receptor ROR-gamma | 2 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | Nuclear receptor ROR-gamma | 2 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | ADMET | 2 |
| 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 |
| 34957834 | 10.1021/acs.jmedchem.1c01746 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine