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Compound Detail

CHEMBL4079657

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C=CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079657
Phase Preclinical
Structure Type MOL
InChI Key WOHVJFQJNVSXAC-FFQJLOJNSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
2.26
ALogP
5
HBA
0
HBD
54.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O3
MW 403.48
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 2.22

Activity Summary

IC50 6 meas. best 7.34
Ki 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycine receptor (alpha-1/beta)
CHEMBL2363052
 IC50 7.34 6.9867 46.0 3
Glycine receptor subunit alpha-1
CHEMBL5845
 IC50 7.31 7.1167 49.0 3
Glycine receptor subunit alpha-1
CHEMBL5845
 Ki 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycine receptor (alpha-1/beta) IC50 = 46.0 nM 7.34 Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed... 27966945
Glycine receptor subunit alpha-1 IC50 = 49.0 nM 7.31 Antagonist activity at recombinant human glycine receptor alpha 1 expressed in H... 27966945
Glycine receptor subunit alpha-1 IC50 = 95.5 nM 7.02 Antagonist activity at recombinant human glycine receptor alpha 1 expressed in h... 27966945
Glycine receptor subunit alpha-1 IC50 = 95.0 nM 7.02 Antagonist activity at recombinant human glycine receptor alpha 1 expressed in h... 27966945
Glycine receptor (alpha-1/beta) IC50 = 150.0 nM 6.82 Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed... 27966945
Glycine receptor (alpha-1/beta) IC50 = 158.49 nM 6.8 Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed... 27966945
Glycine receptor subunit alpha-1 Ki = 370.0 nM 6.43 Displacement of [3H]strychnine from recombinant human glycine receptor alpha 1 e... 27966945

Literature References

PubMed DOI Target Context # Activities
27966945 10.1021/acs.jnatprod.6b00479 Glycine receptor subunit alpha-1 4
27966945 10.1021/acs.jnatprod.6b00479 Glycine receptor (alpha-1/beta) 3

Data from ChEMBL 36 via Core Engine