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Compound Detail

CHEMBL5414025

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CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5414025
Phase Preclinical
Structure Type MOL
InChI Key XIEGUEKHAYTXLU-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.78
ALogP
7
HBA
1
HBD
83.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO6
MW 373.41
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.33

Activity Summary

IC50 6 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha glucosidase
CHEMBL3833502
 IC50 5.35 5.35 4480.0 1
Voltage-gated L-type calcium channel
CHEMBL2095177
 IC50 4.9 4.9 12560.0 1
Unchecked
CHEMBL612545
 IC50 4.78 4.78 16530.0 1
Alpha amylase
CHEMBL6066863
 IC50 4.76 4.76 17320.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 36.7 ng.hr.mL-1 Mus musculus
Cmax 10110.0 nM Mus musculus
T1/2 1.9 hr Mus musculus
Tmax 0.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha glucosidase IC50 = 4480.0 nM 5.35 Inhibition of alpha glucosidase (unknown origin) measured after 60 mins 36584305
Voltage-gated L-type calcium channel IC50 = 12560.0 nM 4.9 Inhibition of voltage dependent L-type calcium channel in rat A7R5 cells 36584305
Unchecked IC50 = 16530.0 nM 4.78 Inhibition of voltage dependent L/T-type calcium channel in human SH-SY5Y cells 36584305
Alpha amylase IC50 = 17320.0 nM 4.76 Inhibition of alpha amylase (unknown origin) measured after 20 to 25 mins 36584305

Literature References

PubMed DOI Target Context # Activities
36584305 10.1021/acs.jmedchem.2c01818 Mus musculus 11
36584305 10.1021/acs.jmedchem.2c01818 Unchecked 10
36584305 10.1021/acs.jmedchem.2c01818 ADMET 9
36584305 10.1021/acs.jmedchem.2c01818 INS1 4
36584305 10.1021/acs.jmedchem.2c01818 Alpha glucosidase 2
36584305 10.1021/acs.jmedchem.2c01818 Alpha amylase 2
36584305 10.1021/acs.jmedchem.2c01818 Dipeptidyl peptidase 4 2
36584305 10.1021/acs.jmedchem.2c01818 Sodium/glucose cotransporter 2 2
36584305 10.1021/acs.jmedchem.2c01818 MRC5 2
36584305 10.1021/acs.jmedchem.2c01818 THLE-2 2
36584305 10.1021/acs.jmedchem.2c01818 BJ 2
36584305 10.1021/acs.jmedchem.2c01818 HEK293 2
36584305 10.1021/acs.jmedchem.2c01818 Voltage-gated L-type calcium channel 1

Data from ChEMBL 36 via Core Engine