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Compound Detail

CHEMBL299668

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CCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299668
Phase Preclinical
Structure Type MOL
InChI Key QCZNJMNZZBRTHD-BSYVCWPDSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

338.9
MW (Da)
5.43
ALogP
2
HBA
0
HBD
17.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClN2
MW 338.88
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.88

Activity Summary

IC50 5 meas. best 8.09
Kd 1 meas. best 8.66
Ki 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 IC50 8.09 6.99 8.1 2
Sodium channel protein type 2 subunit alpha
CHEMBL3399
 Ki 8.05 8.05 9.0 1
Potassium voltage-gated channel subfamily A member 3
CHEMBL4633
 IC50 7.19 6.895 65.0 2
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 2.2 nM 8.66 Binding affinity to voltage-gated sodium channel in rat brain synaptosomal membr... 23910595
Unchecked IC50 = 8.1 nM 8.09 Inhibition of voltage-gated sodium channel in rat brain homogenate 23910595
Sodium channel protein type 2 subunit alpha Ki = 9.0 nM 8.05 Inhibition of rat brain voltage-gated sodium channel subunit alpha Nav1.2-mediat... 23910595
Potassium voltage-gated channel subfamily A member 3 IC50 = 65.0 nM 7.19 Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium ... 7540207
Potassium voltage-gated channel subfamily A member 3 IC50 = 250.0 nM 6.6 Inhibition of outward potassium currents (IKn) in human T-lymphocyte N-type pota... 7540207
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of [3H]dofetilide binding to guinea pig cardiac potassium (K+) channe... 7540207
Sodium channel protein type 2 subunit alpha IC50 = 2200.0 nM 5.66 Inhibition of human voltage-gated sodium channel subunit alpha Nav1.2 expressed ... 23910595

Literature References

PubMed DOI Target Context # Activities
23910595 10.1016/j.bmcl.2013.07.014 Unchecked 3
7540207 10.1021/jm00011a007 Potassium voltage-gated channel subfamily A member 3 2
23910595 10.1016/j.bmcl.2013.07.014 Sodium channel protein type 2 subunit alpha 2
7540207 10.1021/jm00011a007 Unchecked 1

Data from ChEMBL 36 via Core Engine