Compound Detail
CHEMBL4246904
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O=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
Basic Information
| ChEMBL ID | CHEMBL4246904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHEVUTZDXVDKGC-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.4
MW (Da)
6.33
ALogP
3
HBA
1
HBD
54.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily M member 8 CHEMBL1075319 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Transient receptor potential cation channel subfamily M member 8 CHEMBL3108632 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 48.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily M member 8 | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition... | 30148953 |
| Transient receptor potential cation channel subfamily M member 8 | IC50 | = | 49.0 | nM | 7.31 | Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition... | 30148953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30148953 | 10.1021/acs.jmedchem.8b00518 | ADMET | 2 |
| 30148953 | 10.1021/acs.jmedchem.8b00518 | Transient receptor potential cation channel subfamily M member 8 | 2 |
| 30148953 | 10.1021/acs.jmedchem.8b00518 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine