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Compound Detail

CHEMBL229941

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NCCCCc1ccc(CCCCN(Cc2ccccc2)C(=O)C[C@@H](N)Cc2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229941
Phase Preclinical
Structure Type MOL
InChI Key FQHZJRCJBOKTHW-SANMLTNESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

477.7
MW (Da)
5.34
ALogP
4
HBA
2
HBD
72.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39N3OS
MW 477.72
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.77 5.32 1710.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor IC50 = 1710.0 nM 5.77 Displacement of [3H]MK801 from rat brain NMDA receptor in presence of 30 uM sper... 17112642
Glutamate NMDA receptor IC50 = 13400.0 nM 4.87 Displacement of [3H]MK-801 from rat brain NMDA receptor 17112642

Literature References

PubMed DOI Target Context # Activities
17112642 10.1016/j.ejmech.2006.09.017 Glutamate NMDA receptor 2

Data from ChEMBL 36 via Core Engine