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Compound Detail

CHEMBL5402916

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COC1=C(c2ccc(O)cc2)Oc2c(CC=C(C)C)c(O)cc(O)c2C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402916
Phase Preclinical
Structure Type MOL
InChI Key VRMKHCLKYGSCLK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
3.75
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O6
MW 370.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.83

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 5.4 5.4 3960.0 1
HepG2
CHEMBL395
 IC50 4.87 4.87 13590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 3960.0 nM 5.4 Cytotoxicity against human Hep3B cells assessed as inhibition of cell proliferat... 36549116
HepG2 IC50 = 13590.0 nM 4.87 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 36549116

Literature References

PubMed DOI Target Context # Activities
36549116 10.1016/j.ejmech.2022.115006 Hep 3B2 1
36549116 10.1016/j.ejmech.2022.115006 HepG2 1
36549116 10.1016/j.ejmech.2022.115006 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine