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Compound Detail

CHEMBL4544657

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C/C1=C\CC(=O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544657
Phase Preclinical
Structure Type MOL
InChI Key WGKCHOCRVKQKKB-XGPMAYMTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.81
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 2.91

Activity Summary

IC50 1 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Taste receptor type 2 member 46
CHEMBL4523253
 IC50 4.01 4.01 97800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Taste receptor type 2 member 46 IC50 = 97800.0 nM 4.01 Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R... -

Data from ChEMBL 36 via Core Engine