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Compound Detail

CHEMBL10438

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CC(C)(C)C12COC(c3ccc(C#N)cc3)(OC1)OC2

Basic Information

ChEMBL ID CHEMBL10438
Phase Preclinical
Structure Type MOL
InChI Key SRTDSGMDDPOYGJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
2.78
ALogP
4
HBA
0
HBD
51.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO3
MW 273.33
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.20

Activity Summary

IC50 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2094133
IC50 8.6 8.6 2.5 1
Gamma-aminobutyric acid receptor subunit gamma-1
CHEMBL296
IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
19059785 10.1016/j.bmc.2008.11.037 Musca domestica 2
2836586 10.1021/jm00401a002 Mus musculus 1
2836586 10.1021/jm00401a002 Gamma-aminobutyric acid receptor subunit gamma-1 1
2836586 10.1021/jm00401a002 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine