Compound Detail
CHEMBL4643996
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C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4643996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZRCTKJCGGBKBW-NSHDSACASA-N |
2
Targets
4
Activities
3
Assay Types
17
PK Parameters
14
Publications
0
Known Names
Molecular Properties
649.5
MW (Da)
4.42
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
Kd 2 meas. best 8.7
EC50 1 meas. best 6.96
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.7 | 8.7 | 2.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 6.96 | 6.96 | 109.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 4.47 | 4.47 | 34000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 31500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 282000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 870.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1110.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5020.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 17243.5 | nM | Rattus norvegicus |
| Cmax | 76056.16 | nM | Rattus norvegicus |
| Cmax | 387.98 | nM | Rattus norvegicus |
| Cmax | 2925.24 | nM | Rattus norvegicus |
| Cmax | 642.01 | nM | Rattus norvegicus |
| Cmax | 1970.69 | nM | Rattus norvegicus |
| Fu | 0.095 | - | Homo sapiens |
| Fu | 0.15 | - | Mus musculus |
| Fu | 0.115 | - | Rattus norvegicus |
| T1/2 | 3.0 | 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 | = | 2.0 | nM | 8.7 | Binding affinity to human RORgamma LBD by thermofluor thermal shift assay | 32336498 |
| Nuclear receptor ROR-gamma | IC50 | = | 28.0 | nM | 7.55 | Inverse agonist activity at human RORgammat LBD by M1H cell based assay | 32336498 |
| Nuclear receptor ROR-gamma | EC50 | = | 109.0 | nM | 6.96 | Inverse agonist activity at RORgammat in human whole blood assessed as inhibitio... | 32336498 |
| Nuclear receptor ROR-beta | Kd | = | 34000.0 | nM | 4.47 | Binding affinity to human RORbeta by thermofluor assay | 32336498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32336498 | 10.1016/j.bmcl.2020.127205 | ADMET | 28 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Nuclear receptor ROR-gamma | 8 |
| 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 | Cytochrome P450 1A2 | 2 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 3A4 | 2 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Nuclear receptor ROR-beta | 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 | Hepatocyte | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine