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Compound Detail

CHEMBL5185685

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CCOC(=O)Nc1cc(F)c(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5185685
Phase Preclinical
Structure Type MOL
InChI Key DLTUKHNOWLHZDN-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

389.3
MW (Da)
4.75
ALogP
4
HBA
3
HBD
76.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F5N3O2
MW 389.32
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

EC50 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium voltage-gated channel subfamily KQT member 2
CHEMBL2476
 EC50 7.3 7.3 50.0 1
Potassium voltage-gated channel subfamily KQT member 4
CHEMBL3576
 EC50 7.06 7.06 87.0 1
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)
CHEMBL2221348
 EC50 6.1 6.1 790.0 1
Potassium voltage-gated channel subfamily KQT member 5
CHEMBL2925
 EC50 5.97 5.97 1060.0 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 = 50.0 nM 7.3 Agonist activity at Kv7.2 (unknown origin) assessed as shifting of voltage depen... 35671848
Potassium voltage-gated channel subfamily KQT member 4 EC50 = 87.0 nM 7.06 Agonist activity at Kv7.4 (unknown origin) expressed in CHO cells co-expressing ... 35671848
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) EC50 = 790.0 nM 6.1 Agonist activity at Kv7.2/3 (unknown origin) expressed in CHO cells co-expressin... 35671848
Potassium voltage-gated channel subfamily KQT member 5 EC50 = 1060.0 nM 5.97 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 Potassium voltage-gated channel subfamily KQT member 2 4
35671848 10.1016/j.bmcl.2022.128841 Unchecked 2
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