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Compound Detail

CHEMBL4582048

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C/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)C2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4582048
Phase Preclinical
Structure Type MOL
InChI Key RLHPCSSGTQNSJN-YMHQTZQXSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.60
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.53
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 C15H22O3
MW 250.34
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.25

Activity Summary

IC50 6 meas. best 5.32
EC50 5 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Taste receptor type 2 member 46
CHEMBL4523253
 EC50 5.56 5.1633 2740.0 3
Taste receptor type 2 member 46
CHEMBL4523253
 IC50 5.32 5.0483 4810.0 6
Taste receptor type 2 member 10
CHEMBL3559704
 EC50 4.6 4.6 25200.0 1
Taste receptor type 2 member 31
CHEMBL2034804
 EC50 4.5 4.5 31500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Taste receptor type 2 member 46 EC50 = 2740.0 nM 5.56 Competitive antagonist activity at recombinant human N-terminal rat ST3 receptor... -
Taste receptor type 2 member 46 IC50 = 4810.0 nM 5.32 Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R... -
Taste receptor type 2 member 46 IC50 = 4930.0 nM 5.31 Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R... -
Taste receptor type 2 member 46 EC50 = 5390.0 nM 5.27 Competitive antagonist activity at recombinant human N-terminal rat ST3 receptor... -
Taste receptor type 2 member 46 IC50 = 6780.0 nM 5.17 Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R... -
Taste receptor type 2 member 46 IC50 = 14100.0 nM 4.85 Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R... -
Taste receptor type 2 member 46 IC50 = 15300.0 nM 4.82 Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R... -
Taste receptor type 2 member 46 IC50 = 15300.0 nM 4.82 Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R... -
Taste receptor type 2 member 46 EC50 = 21720.0 nM 4.66 Competitive antagonist activity at recombinant human N-terminal rat ST3 receptor... -
Taste receptor type 2 member 10 EC50 = 25200.0 nM 4.6 Agonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R10 ... -
Taste receptor type 2 member 31 EC50 = 31500.0 nM 4.5 Agonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R44 ... -

Data from ChEMBL 36 via Core Engine