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Compound Detail

CHEMBL4438095

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CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438095
Phase Preclinical
Structure Type MOL
InChI Key MVSMZQRRMPUGHI-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

371.3
MW (Da)
4.61
ALogP
4
HBA
3
HBD
76.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17F4N3O2
MW 371.33
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.31

Activity Summary

EC50 4 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)
CHEMBL2221348
 EC50 6.72 6.3275 190.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 5.733 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) EC50 = 190.0 nM 6.72 Agonist activity at human Kv7.2/Kv7.3 expressed in CHO cells at holding potentia... 31223450
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) EC50 = 240.0 nM 6.62 Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells at + 8... 35972998
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) EC50 = 270.0 nM 6.57 Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells assess... 35972998
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) EC50 = 4000.0 nM 5.4 Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells assess... 35972998

Literature References

PubMed DOI Target Context # Activities
35972998 10.1021/acs.jmedchem.2c00911 Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 7
31223450 10.1021/acsmedchemlett.9b00097 Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 2
31223450 10.1021/acsmedchemlett.9b00097 Voltage-gated potassium channel KCNQ3/KCNQ5 1
31223450 10.1021/acsmedchemlett.9b00097 Potassium voltage-gated channel subfamily KQT member 4 1
31223450 10.1021/acsmedchemlett.9b00097 KCNQ4/KCNQ5 1
31223450 10.1021/acsmedchemlett.9b00097 Unchecked 1
31223450 10.1021/acsmedchemlett.9b00097 ADMET 1
35671848 10.1016/j.bmcl.2022.128841 Potassium voltage-gated channel subfamily KQT member 2 1
35671848 10.1016/j.bmcl.2022.128841 Unchecked 1

Data from ChEMBL 36 via Core Engine