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Compound Detail

CHEMBL4243837

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O=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(=O)[nH]c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4243837
Phase Preclinical
Structure Type MOL
InChI Key KZJHWEJVIDNHJM-INIZCTEOSA-N
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names

Molecular Properties

425.3
MW (Da)
3.47
ALogP
4
HBA
2
HBD
84.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12F5N3O3
MW 425.31
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.38

Activity Summary

IC50 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 8.05 8.05 9.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL3108632
 IC50 8.05 8.05 9.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 7.92 7.92 12.0 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
CL 1.533 mL.min-1.kg-1 Rattus norvegicus
CL 33.33 mL.min-1.kg-1 Rattus norvegicus
F 92.0 % Rattus norvegicus
T1/2 13.0 hr 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 = 9.0 nM 8.05 Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition... 30148953
Transient receptor potential cation channel subfamily M member 8 IC50 = 9.0 nM 8.05 Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition... 30148953
Transient receptor potential cation channel subfamily M member 8 IC50 = 12.0 nM 7.92 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 Rattus norvegicus 8
30148953 10.1021/acs.jmedchem.8b00518 Transient receptor potential cation channel subfamily M member 8 3
30148953 10.1021/acs.jmedchem.8b00518 ADMET 3
30148953 10.1021/acs.jmedchem.8b00518 Canis familiaris 2
30148953 10.1021/acs.jmedchem.8b00518 Unchecked 2
30148953 10.1021/acs.jmedchem.8b00518 Nuclear receptor subfamily 1 group I member 2 2

Data from ChEMBL 36 via Core Engine