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Compound Detail

CHEMBL4551374

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CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)c2c(c1O)OC(C)(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551374
Phase Preclinical
Structure Type MOL
InChI Key UWAWVAHPYGNHGG-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
5.42
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.66
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O5
MW 408.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 2.25

Activity Summary

IC50 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.74 4.74 18360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 18360.0 nM 4.74 Cytotoxicity against human A549 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