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Compound Detail

CHEMBL511710

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Clc1cc2c(cc1Cl)C(Nc1nc3ccccc3[nH]1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511710
Phase Preclinical
Structure Type MOL
InChI Key JHLGZRSIUIFADK-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

332.2
MW (Da)
5.36
ALogP
2
HBA
2
HBD
40.7
PSA (Ų)
0.66
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15Cl2N3
MW 332.23
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.75

Activity Summary

Kd 5 meas. best 8.11
EC50 1 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Small conductance calcium-activated potassium channel protein 3
CHEMBL3381
 Kd 8.11 7.665 7.8 2
Small conductance calcium-activated potassium channel protein 3
CHEMBL3780
 Kd 8.04 8.04 9.1 1
Small conductance calcium-activated potassium channel protein 2
CHEMBL4469
 Kd 7.33 7.33 47.0 1
Small conductance calcium-activated potassium channel protein 1
CHEMBL2369
 Kd 7.27 7.27 54.0 1
Small conductance calcium-activated potassium channel protein 3
CHEMBL3381
 EC50 5.74 5.74 1810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Small conductance calcium-activated potassium channel protein 3 Kd = 7.8 nM 8.11 Inhibition of human SK3 channel expressed in HEK293 cells assessed as Ca2+ induc... 18998663
Small conductance calcium-activated potassium channel protein 3 Kd = 9.1 nM 8.04 Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by wh... 18998663
Small conductance calcium-activated potassium channel protein 2 Kd = 47.0 nM 7.33 Inhibition of human SK2 channel by inside-out patch clamp technique 18998663
Small conductance calcium-activated potassium channel protein 1 Kd = 54.0 nM 7.27 Inhibition of human SK1 channel by inside-out patch clamp technique 18998663
Small conductance calcium-activated potassium channel protein 3 Kd = 60.0 nM 7.22 Inhibition of human SK3 channel by inside-out patch clamp technique 18998663
Small conductance calcium-activated potassium channel protein 3 EC50 = 1810.0 nM 5.74 Inhibition of wild type human SK3 channel expressed in HEK293 cells assessed as ... 18998663

Literature References

PubMed DOI Target Context # Activities
18998663 10.1021/jm800809f Small conductance calcium-activated potassium channel protein 3 4
18998663 10.1021/jm800809f Small conductance calcium-activated potassium channel protein 1 1
18998663 10.1021/jm800809f Small conductance calcium-activated potassium channel protein 2 1

Data from ChEMBL 36 via Core Engine