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Compound Detail

CHEMBL4213446

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Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213446
Phase Preclinical
Structure Type MOL
InChI Key JEHHUBJAINFZKG-NSCUHMNNSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

324.2
MW (Da)
1.83
ALogP
3
HBA
4
HBD
99.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14BrN5O
MW 324.18
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.36

Activity Summary

IC50 5 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium voltage-gated channel subfamily A member 4
CHEMBL5583
 IC50 6.42 6.42 380.0 1
Potassium voltage-gated channel subfamily A member 6
CHEMBL4105906
 IC50 5.01 5.01 9800.0 1
Potassium voltage-gated channel subfamily A member 6
CHEMBL5279
 IC50 4.96 4.96 11000.0 1
Potassium voltage-gated channel subfamily A member 4
CHEMBL4205
 IC50 4.92 4.92 12000.0 1
Potassium voltage-gated channel subfamily A member 3
CHEMBL4633
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium voltage-gated channel subfamily A member 4 IC50 = 380.0 nM 6.42 Inhibition of rat Kv1.4 expressed in Xenopus laevis oocytes at -90 mV holding po... 28802123
Potassium voltage-gated channel subfamily A member 6 IC50 = 9800.0 nM 5.01 Inhibition of rat Kv1.6 expressed in Xenopus laevis oocytes at -90 mV holding po... 28802123
Potassium voltage-gated channel subfamily A member 6 IC50 = 11000.0 nM 4.96 Inhibition of human Kv1.6 expressed in CHO cells at -80 mV holding potential by ... 28802123
Potassium voltage-gated channel subfamily A member 4 IC50 = 12000.0 nM 4.92 Inhibition of human Kv1.4 expressed in CHO cells at -80 mV holding potential by ... 28802123
Potassium voltage-gated channel subfamily A member 3 IC50 = 25000.0 nM 4.6 Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by ... 28802123

Literature References

PubMed DOI Target Context # Activities
28802123 10.1016/j.ejmech.2017.08.015 Potassium voltage-gated channel subfamily A member 3 3
28802123 10.1016/j.ejmech.2017.08.015 Potassium voltage-gated channel subfamily A member 4 3
28802123 10.1016/j.ejmech.2017.08.015 Potassium voltage-gated channel subfamily A member 6 3
28802123 10.1016/j.ejmech.2017.08.015 Potassium voltage-gated channel subfamily A member 1 2
28802123 10.1016/j.ejmech.2017.08.015 Potassium voltage-gated channel subfamily A member 2 2
28802123 10.1016/j.ejmech.2017.08.015 Potassium voltage-gated channel subfamily A member 5 2
28802123 10.1016/j.ejmech.2017.08.015 Voltage-gated delayed rectifier potassium channel KCNH1 1

Data from ChEMBL 36 via Core Engine