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Compound Detail

CHEMBL4247840

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O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4247840
Phase Preclinical
Structure Type MOL
InChI Key BWWQCAVTXIZRAI-KRWDZBQOSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.3
MW (Da)
5.34
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14F6N2O2
MW 440.34
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

IC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL3108632
 IC50 8.22 8.22 6.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 8.1 8.1 8.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 7.68 7.68 21.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 138.0 mL.min-1.g-1 Homo sapiens

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 = 6.0 nM 8.22 Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition... 30148953
Transient receptor potential cation channel subfamily M member 8 IC50 = 8.0 nM 8.1 Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition... 30148953
Transient receptor potential cation channel subfamily M member 8 IC50 = 21.0 nM 7.68 Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition o... 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 1
30148953 10.1021/acs.jmedchem.8b00518 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine