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Compound Detail

CHEMBL5180351

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C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180351
Phase Preclinical
Structure Type MOL
InChI Key HXUBJZRAVCPBRH-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
30
PK Parameters
17
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.26
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN2O2
MW 340.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.54

Activity Summary

EC50 6 meas. best 7.48
IC50 6 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium voltage-gated channel subfamily KQT member 2/member 3
CHEMBL3885622
 EC50 7.48 7.48 33.1 1
Potassium voltage-gated channel subfamily KQT member 2
CHEMBL5530
 EC50 7.43 7.43 37.0 1
Mus musculus
CHEMBL375
 EC50 7.3 6.52 50.0 2
Brain
CHEMBL613564
 EC50 7.16 6.31 70.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.6 5.6 2530.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 5.24 5.24 5760.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.45 4.45 35200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 321.0 ng.hr.mL-1 Mus musculus
AUC 716.0 ng.hr.mL-1 Mus musculus
AUC 531.0 ng.hr.mL-1 Mus musculus
AUC 247.0 ng.hr.mL-1 Rattus norvegicus
AUC 1130.0 ng.hr.mL-1 Rattus norvegicus
AUC 1921.0 ng.hr.mL-1 Rattus norvegicus
AUC 1524.0 ng.hr.mL-1 Rattus norvegicus
AUC 533.0 ng.hr.mL-1 Rattus norvegicus
CL 61.33 mL.min-1.kg-1 Mus musculus
CL 62.7 mL.min-1.kg-1 Homo sapiens
CL 112.0 mL.min-1.kg-1 Macaca mulatta
CL 97.2 mL.min-1.kg-1 Canis lupus familiaris
CL 105.0 mL.min-1.kg-1 Rattus norvegicus
CL 438.0 mL.min-1.kg-1 Mus musculus
Cmax 393.65 nM Mus musculus
Cmax 772.62 nM Mus musculus
Cmax 259.11 nM Rattus norvegicus
Cmax 775.56 nM Rattus norvegicus
Cmax 948.88 nM Rattus norvegicus
Cmax 1698.0 nM Rattus norvegicus
Cmax 475.91 nM Rattus norvegicus
F 24.2 % Mus musculus
T1/2 1.95 hr Mus musculus
T1/2 1.95 hr Mus musculus
T1/2 0.8 hr Mus musculus
T1/2 1.72 hr Rattus norvegicus
T1/2 2.36 hr Rattus norvegicus
T1/2 0.4617 hr Homo sapiens
T1/2 0.3017 hr Macaca mulatta
T1/2 0.5917 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium voltage-gated channel subfamily KQT member 2/member 3 EC50 = 33.07 nM 7.48 Agonist activity at rat KCNQ2/3 channel expressed in CHO cells by patch clamp me... 33929863
Potassium voltage-gated channel subfamily KQT member 2 EC50 = 36.98 nM 7.43 Agonist activity at rat KCNQ2 channel expressed in CHO cells by patch clamp meth... 33929863
Mus musculus EC50 = 50.0 nM 7.3 Anticonvulsant activity in MES induced Kunming mouse model of seizure assessed a... 33929863
Brain EC50 = 70.0 nM 7.16 Anticonvulsant activity in MES induced Kunming mouse model of seizure assessed a... 33929863
Mus musculus EC50 = 1830.0 nM 5.74 Anticonvulsant activity in Kunming mouse plasma assessed as plasma EC50 level by... 33929863
Cytochrome P450 1A2 IC50 = 2530.0 nM 5.6 Time dependent inhibition of human liver microsome CYP1A2 preincubated for 0.5 h... 33929863
Brain EC50 = 3470.0 nM 5.46 Anticonvulsant activity in Kunming mouse brain assessed as brain EC50 level by r... 33929863
Cytochrome P450 2B6 IC50 = 5760.0 nM 5.24 Time dependent inhibition of human liver microsome CYP2B6 preincubated for 0.5 h... 33929863
Cytochrome P450 2C8 IC50 = 35200.0 nM 4.45 Time dependent inhibition of human liver microsome CYP2C8 preincubated for 0.5 h... 33929863

Literature References

PubMed DOI Target Context # Activities
33929863 10.1021/acs.jmedchem.0c02252 ADMET 54
33929863 10.1021/acs.jmedchem.0c02252 Mus musculus 10
33929863 10.1021/acs.jmedchem.0c02252 Potassium voltage-gated channel subfamily KQT member 2 6
33929863 10.1021/acs.jmedchem.0c02252 Cytochrome P450 3A4 5
33929863 10.1021/acs.jmedchem.0c02252 Cytochrome P450 2C8 4
33929863 10.1021/acs.jmedchem.0c02252 Cytochrome P450 2B6 4
33929863 10.1021/acs.jmedchem.0c02252 Potassium voltage-gated channel subfamily KQT member 2/member 3 4
33929863 10.1021/acs.jmedchem.0c02252 Cytochrome P450 1A2 4
33929863 10.1021/acs.jmedchem.0c02252 Cytochrome P450 2C9 3
33929863 10.1021/acs.jmedchem.0c02252 Cytochrome P450 2C19 3
33929863 10.1021/acs.jmedchem.0c02252 Cytochrome P450 2D6 3
33929863 10.1021/acs.jmedchem.0c02252 Potassium voltage-gated channel subfamily KQT member 1 2
33929863 10.1021/acs.jmedchem.0c02252 Unchecked 2
33929863 10.1021/acs.jmedchem.0c02252 Potassium voltage-gated channel subfamily KQT member 4 2
33929863 10.1021/acs.jmedchem.0c02252 Potassium voltage-gated channel subfamily KQT member 5 2
33929863 10.1021/acs.jmedchem.0c02252 Brain 2
33929863 10.1021/acs.jmedchem.0c02252 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine