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Compound Detail

CHEMBL4565640

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COc1c(-c2cc(O)c3c(c2)C=CC(C)(C)O3)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565640
Phase Preclinical
Structure Type MOL
InChI Key CEMJLLSOHNUNKF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
5.28
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H26O7
MW 450.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 2.55

Activity Summary

IC50 3 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.44 4.44 36670.0 1
A549
CHEMBL392
 IC50 4.17 4.17 66760.0 1
MCF7
CHEMBL387
 IC50 4.11 4.11 76860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 36670.0 nM 4.44 Cytotoxicity against human HepG2 cells assessed as reduction in cell growth incu... 27400887
A549 IC50 = 66760.0 nM 4.17 Cytotoxicity against human A549 cells assessed as reduction in cell growth incub... 27400887
MCF7 IC50 = 76860.0 nM 4.11 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth incub... 27400887

Literature References

PubMed DOI Target Context # Activities
27400887 10.1016/j.bmcl.2016.07.002 Bcap37 1
27400887 10.1016/j.bmcl.2016.07.002 MCF7 1
27400887 10.1016/j.bmcl.2016.07.002 HepG2 1
27400887 10.1016/j.bmcl.2016.07.002 A549 1
27400887 10.1016/j.bmcl.2016.07.002 U-251 1

Data from ChEMBL 36 via Core Engine