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Compound Detail

CHEMBL5618175

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CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)cc1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5618175
Phase Preclinical
Structure Type MOL
InChI Key KYFBXCHUXFKMGQ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.31
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O4
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 2.00

Activity Summary

IC50 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
 IC50 6.66 6.64 220.0 2
Solute carrier family 2, facilitated glucose transporter member 9
CHEMBL2052034
 IC50 5.74 5.74 1840.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7456.3 ng.hr.mL-1 Rattus norvegicus
Cmax 1114.23 ng/mg Rattus norvegicus
MRT 9.16 hr Rattus norvegicus
T1/2 6.01 hr Rattus norvegicus
Tmax 1.12 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 22 member 12 IC50 = 220.0 nM 6.66 Inhibition of URAT1 (unknown origin) 39142150
Solute carrier family 22 member 12 IC50 = 240.0 nM 6.62 Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid... 39142150
Solute carrier family 2, facilitated glucose transporter member 9 IC50 = 1840.0 nM 5.74 Inhibition of GLUT9 (unknown origin) overexpressed in uric acid-induced HEK293 c... 39142150

Literature References

PubMed DOI Target Context # Activities
39142150 10.1016/j.ejmech.2024.116753 ADMET 8
39142150 10.1016/j.ejmech.2024.116753 Mus musculus 6
39142150 10.1016/j.ejmech.2024.116753 Solute carrier family 22 member 12 3
39142150 10.1016/j.ejmech.2024.116753 Solute carrier family 2, facilitated glucose transporter member 9 2
39142150 10.1016/j.ejmech.2024.116753 HK-2 2

Data from ChEMBL 36 via Core Engine