Compound Detail
CHEMBL4745812
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CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-n4ccnc4)cc(C)nc23)c1Cl
Basic Information
| ChEMBL ID | CHEMBL4745812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NODLHZFRDVYILE-FQEVSTJZSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
574.5
MW (Da)
4.51
ALogP
7
HBA
1
HBD
106.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 5.87 | 5.695 | 1360.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 33.33 | mL.min-1.kg-1 | Homo sapiens |
| CL | 266.67 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 1360.0 | nM | 5.87 | Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expre... | 31101472 |
| Nuclear receptor ROR-gamma | EC50 | = | 3000.0 | nM | 5.52 | Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibitio... | 31101472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31101472 | 10.1016/j.bmcl.2019.05.015 | Nuclear receptor ROR-gamma | 4 |
| 31101472 | 10.1016/j.bmcl.2019.05.015 | ADMET | 2 |
| 31101472 | 10.1016/j.bmcl.2019.05.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine