Compound Detail
CHEMBL4225808
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CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3Cl)c(C(=O)c3ccccc3Cl)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL4225808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNZJHNCNFWAVAE-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
6.32
ALogP
6
HBA
1
HBD
93.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.89 | 7.535 | 13.0 | 2 |
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 7.23 | 6.65 | 59.0 | 2 |
| Nuclear receptor ROR-alpha CHEMBL5868 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 13.0 | nM | 7.89 | Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LB... | 29534930 |
| Nuclear receptor ROR-beta | IC50 | = | 59.0 | nM | 7.23 | Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD... | 29534930 |
| Nuclear receptor ROR-gamma | IC50 | = | 66.0 | nM | 7.18 | Inverse agonist activity at GAL4-DNA binding domain-fused human RORgamma ligand ... | 29534930 |
| Nuclear receptor ROR-alpha | IC50 | = | 110.0 | nM | 6.96 | Inverse agonist activity at GAL4-DNA binding domain-fused human RORalpha ligand ... | 29534930 |
| Nuclear receptor ROR-beta | IC50 | = | 860.0 | nM | 6.07 | Inverse agonist activity at GAL4-DNA binding domain-fused human RORbeta ligand b... | 29534930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29534930 | 10.1016/j.bmcl.2018.03.001 | Nuclear receptor ROR-beta | 3 |
| 29534930 | 10.1016/j.bmcl.2018.03.001 | Nuclear receptor ROR-gamma | 3 |
| 29534930 | 10.1016/j.bmcl.2018.03.001 | ADMET | 1 |
| 29534930 | 10.1016/j.bmcl.2018.03.001 | HEK-293T | 1 |
| 29534930 | 10.1016/j.bmcl.2018.03.001 | Nuclear receptor ROR-alpha | 1 |
Data from ChEMBL 36 via Core Engine