Compound Detail
CHEMBL4647147
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C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)C2)c(Cl)c1Cl)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4647147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUHHYYWBAILFNI-JTQLQIEISA-N |
3
Targets
5
Activities
3
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
653.5
MW (Da)
4.33
ALogP
7
HBA
3
HBD
128.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
Kd 2 meas. best 8.15
EC50 1 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.15 | 8.15 | 7.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 6.45 | 6.45 | 353.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 4.5 | 4.5 | 32000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.717 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 7.0 | nM | 8.15 | Binding affinity to human RORgamma LBD by thermofluor thermal shift assay | 32336498 |
| Nuclear receptor ROR-gamma | IC50 | = | 34.0 | nM | 7.47 | Inverse agonist activity at human RORgammat LBD by M1H cell based assay | 32336498 |
| Nuclear receptor ROR-gamma | EC50 | = | 353.0 | nM | 6.45 | Inverse agonist activity at RORgammat in human whole blood assessed as inhibitio... | 32336498 |
| Cytochrome P450 2C9 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of CYP2C9 (unknown origin) | 32336498 |
| Nuclear receptor ROR-beta | Kd | = | 32000.0 | nM | 4.5 | Binding affinity to human RORbeta by thermofluor assay | 32336498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32336498 | 10.1016/j.bmcl.2020.127205 | Nuclear receptor ROR-gamma | 5 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | ADMET | 5 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Nuclear receptor subfamily 1 group I member 2 | 3 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | No relevant target | 2 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Nuclear receptor ROR-beta | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 1A2 | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 2C19 | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 2C8 | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 2C9 | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 2D6 | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine