Compound Detail
CHEMBL4862137
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CCS(=O)(=O)c1ccc(C(NC(=O)OC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
Basic Information
| ChEMBL ID | CHEMBL4862137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFHDQRKCGXPMNP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
543.4
MW (Da)
3.22
ALogP
7
HBA
3
HBD
134.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 39.0 | nM | 7.41 | Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived c... | 34464130 |
| Unchecked | IC50 | = | 47.0 | nM | 7.33 | Suppression of IL-17A production in human Th17 cells incubated for 4 days by IL-... | 34464130 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of human ERG | 34464130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34464130 | 10.1021/acs.jmedchem.1c01197 | ADMET | 4 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Nuclear receptor ROR-gamma | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Unchecked | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine