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Compound Detail

CHEMBL91325

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CCCCOc1c(OC)cc(C(=O)NCC(C)(C)N(C)C)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91325
Phase Preclinical
Structure Type MOL
InChI Key NLRLSYMMEPIOIP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
2.95
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H32N2O4
MW 352.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent glycine transporter 2
CHEMBL3060
 IC50 6.16 6.16 696.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent glycine transporter 2 IC50 = 696.0 nM 6.16 Inhibition of human Glycine Transporter type-2 11495577

Literature References

PubMed DOI Target Context # Activities
11495577 10.1021/jm0011272 Sodium- and chloride-dependent glycine transporter 2 1

Data from ChEMBL 36 via Core Engine