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Compound Detail

CHEMBL4545892

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CCCCCCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4545892
Phase Preclinical
Structure Type MOL
InChI Key YOOQNABHIRSAHK-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
6.62
ALogP
2
HBA
1
HBD
34.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F3N2O
MW 402.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.37

Activity Summary

EC50 5 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium voltage-gated channel subfamily KQT member 2
CHEMBL2476
 EC50 7.1 7.1 80.0 1
Potassium voltage-gated channel subfamily KQT member 4
CHEMBL3576
 EC50 7.0 7.0 100.0 1
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)
CHEMBL2221348
 EC50 6.68 6.68 210.0 1
Potassium voltage-gated channel subfamily KQT member 5
CHEMBL2925
 EC50 5.97 5.97 1070.0 1
Potassium voltage-gated channel subfamily KQT member 3
CHEMBL2684
 EC50 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium voltage-gated channel subfamily KQT member 2 EC50 = 80.0 nM 7.1 Activation of human Kv7.2 expressed in CHO cells assessed as increase in channel... 31815462
Potassium voltage-gated channel subfamily KQT member 4 EC50 = 100.0 nM 7.0 Activation of human Kv7.4 expressed in CHO cells assessed as increase in channel... 31815462
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) EC50 = 210.0 nM 6.68 Activation of human Kv7.2/Kv7.3 expressed in CHO cells assessed as increase in c... 31815462
Potassium voltage-gated channel subfamily KQT member 5 EC50 = 1070.0 nM 5.97 Activation of human Kv7.5 expressed in CHO cells assessed as increase in channel... 31815462
Potassium voltage-gated channel subfamily KQT member 3 EC50 = 10500.0 nM 4.98 Activation of human Kv7.3 expressed in CHO cells assessed as increase in channel... 31815462

Literature References

PubMed DOI Target Context # Activities
31815462 10.1021/acs.jmedchem.9b00796 Potassium voltage-gated channel subfamily KQT member 2 12
31815462 10.1021/acs.jmedchem.9b00796 No relevant target 5
31815462 10.1021/acs.jmedchem.9b00796 Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 3
31815462 10.1021/acs.jmedchem.9b00796 Potassium voltage-gated channel subfamily KQT member 3 2
31815462 10.1021/acs.jmedchem.9b00796 Potassium voltage-gated channel subfamily KQT member 4 2
31815462 10.1021/acs.jmedchem.9b00796 Potassium voltage-gated channel subfamily KQT member 5 2
31815462 10.1021/acs.jmedchem.9b00796 Cytochrome P450 1
31815462 10.1021/acs.jmedchem.9b00796 Potassium voltage-gated channel subfamily KQT member 1 1

Data from ChEMBL 36 via Core Engine