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Compound Detail

CHEMBL5440596

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COc1c(-c2cc3c(c(O)c2CC=C(C)C)OC(C)(C)C=C3)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440596
Phase Preclinical
Structure Type MOL
InChI Key XCYYUGNVEXLFDO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
6.79
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34O7
MW 518.61
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 2.34

Activity Summary

IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 5.2 5.2 6370.0 1
HepG2
CHEMBL395
 IC50 4.51 4.51 30720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 6370.0 nM 5.2 Cytotoxicity against human Hep3B cells assessed as inhibition of cell proliferat... 36549116
HepG2 IC50 = 30720.0 nM 4.51 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