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Compound Detail

CHEMBL4458793

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Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458793
Phase Preclinical
Structure Type MOL
InChI Key ABYIXDBMGLFCSO-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
4.75
ALogP
4
HBA
3
HBD
76.4
PSA (Ų)
0.51
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 C18H17F4N3O2
MW 383.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.02

Activity Summary

EC50 4 meas. best 7.75

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 7.75 7.75 18.0 1
Potassium voltage-gated channel subfamily KQT member 4
CHEMBL3576
 EC50 6.04 6.04 910.0 1
Potassium voltage-gated channel subfamily KQT member 2
CHEMBL2476
 EC50 5.52 5.52 3030.0 1
Potassium voltage-gated channel subfamily KQT member 5
CHEMBL2925
 EC50 5.42 5.42 3780.0 1

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 = 18.0 nM 7.75 Agonist activity at Kv7.2/3 (unknown origin) expressed in CHO cells co-expressin... 35671848
Potassium voltage-gated channel subfamily KQT member 4 EC50 = 910.0 nM 6.04 Agonist activity at Kv7.4 (unknown origin) expressed in CHO cells co-expressing ... 35671848
Potassium voltage-gated channel subfamily KQT member 2 EC50 = 3030.0 nM 5.52 Agonist activity at Kv7.2 (unknown origin) assessed as shifting of voltage depen... 35671848
Potassium voltage-gated channel subfamily KQT member 5 EC50 = 3780.0 nM 5.42 Agonist activity at Kv7.5 (unknown origin) expressed in CHO cells co-expressing ... 35671848

Literature References

PubMed DOI Target Context # Activities
35671848 10.1016/j.bmcl.2022.128841 Unchecked 4
35671848 10.1016/j.bmcl.2022.128841 Potassium voltage-gated channel subfamily KQT member 2 3
31223450 10.1021/acsmedchemlett.9b00097 Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 1
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
35671848 10.1016/j.bmcl.2022.128841 Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 1
35671848 10.1016/j.bmcl.2022.128841 Potassium voltage-gated channel subfamily KQT member 4 1
35671848 10.1016/j.bmcl.2022.128841 Potassium voltage-gated channel subfamily KQT member 5 1

Data from ChEMBL 36 via Core Engine