Compound Detail
CHEMBL4649427
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4649427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPLDVWYMOZMXLB-JTQLQIEISA-N |
4
Targets
7
Activities
2
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
678.5
MW (Da)
5.49
ALogP
9
HBA
2
HBD
138.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.48
Kd 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 9.15 | 9.15 | 0.7 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.48 | 7.26 | 33.0 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 6.71 | 6.71 | 196.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 5.01 | 5.01 | 9780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1567.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 274000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 51000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 230.0 | nM | Rattus norvegicus |
| Cmax | 36109.6 | nM | Rattus norvegicus |
| Cmax | 4657.4 | nM | Rattus norvegicus |
| F | 47.0 | % | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 2.467 | hr | Rattus norvegicus |
| Vd | 7.7 | 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 | Kd | = | 0.7 | nM | 9.15 | Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 33.0 | nM | 7.48 | Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 91.0 | nM | 7.04 | Inverse agonist activity at RORgammat in human whole blood assessed as reduction... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 196.0 | nM | 6.71 | Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction... | 32334912 |
| Nuclear receptor ROR-beta | IC50 | = | 6000.0 | nM | 5.22 | Binding affinity to recombinant human RORbeta transfected in human HEK293T cells... | 32334912 |
| Cytochrome P450 2C19 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of CYP2C19 (unknown origin) | 32334912 |
| Nuclear receptor ROR-beta | Kd | = | 9780.0 | nM | 5.01 | Binding affinity to RORbeta (unknown origin) assessed as dissociation constant b... | 32334912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32334912 | 10.1016/j.bmcl.2020.127174 | ADMET | 17 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-gamma | 6 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | No relevant target | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-beta | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Cytochrome P450 3A4 | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Cytochrome P450 2C19 | 1 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine