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Compound Detail

CHEMBL4217384

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CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C(C)C)cc2)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4217384
Phase Preclinical
Structure Type MOL
InChI Key BJVIHVBQYYYUPN-ALMVOQMYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
6.81
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32O2
MW 352.52
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 2.09

Activity Summary

IC50 3 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.54 4.515 28660.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 28660.0 nM 4.54 Inhibition of rat small intestinal mucosal alpha-glucosidase using p-nitrophenyl... 29634260
Unchecked IC50 = 32760.0 nM 4.49 Inhibition of rat small intestinal mucosal alpha-glucosidase using p-nitrophenyl... 29634260

Literature References

PubMed DOI Target Context # Activities
29634260 10.1021/acs.jmedchem.8b00107 Unchecked 2
29634260 10.1021/acs.jmedchem.8b00107 3-hydroxy-3-methylglutaryl-coenzyme A reductase 2

Data from ChEMBL 36 via Core Engine