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Compound Detail

CHEMBL246819

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O=C1CCc2cc(C(O)CN3CCC(O)(c4cccc(F)c4)CC3)ccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL246819
Phase Preclinical
Structure Type MOL
InChI Key ZTOSZJPNPROTBL-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.73
ALogP
4
HBA
3
HBD
72.8
PSA (Ų)
0.76
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 C22H25FN2O3
MW 384.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.78

Activity Summary

IC50 6 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, NMDA 2B
CHEMBL311
 IC50 8.35 8.0667 4.5 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.01 4.86 9800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 2B IC50 = 4.5 nM 8.35 Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane 17766106
Glutamate receptor ionotropic, NMDA 2B IC50 = 6.8 nM 8.17 Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane 17766106
Glutamate receptor ionotropic, NMDA 2B IC50 = 21.0 nM 7.68 Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane 17766106
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9800.0 nM 5.01 Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells 17766106
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 13000.0 nM 4.89 Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells 17766106
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 21000.0 nM 4.68 Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells 17766106

Literature References

PubMed DOI Target Context # Activities
17766106 10.1016/j.bmcl.2007.08.014 Voltage-gated inwardly rectifying potassium channel KCNH2 4
17766106 10.1016/j.bmcl.2007.08.014 Glutamate receptor ionotropic, NMDA 2B 3
17766106 10.1016/j.bmcl.2007.08.014 Unchecked 3

Data from ChEMBL 36 via Core Engine