Compound Detail
CHEMBL4251467
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O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)nc1
Basic Information
| ChEMBL ID | CHEMBL4251467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBKJTCAKTVORBE-INIZCTEOSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
469.3
MW (Da)
4.73
ALogP
4
HBA
2
HBD
92.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily M member 8 CHEMBL1075319 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Transient receptor potential cation channel subfamily M member 8 CHEMBL5011 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Transient receptor potential cation channel subfamily M member 8 CHEMBL3108632 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 14.0 | 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 | = | 10.0 | nM | 8.0 | Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition... | 30148953 |
| Transient receptor potential cation channel subfamily M member 8 | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition o... | 30148953 |
| Transient receptor potential cation channel subfamily M member 8 | IC50 | = | 17.0 | nM | 7.77 | 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 | Transient receptor potential cation channel subfamily M member 8 | 3 |
| 30148953 | 10.1021/acs.jmedchem.8b00518 | ADMET | 2 |
| 30148953 | 10.1021/acs.jmedchem.8b00518 | Nuclear receptor subfamily 1 group I member 2 | 2 |
Data from ChEMBL 36 via Core Engine