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Compound Detail

CHEMBL4543046

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COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(OC)c(C(C)=O)c2O)c(O)c1C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4543046
Phase Preclinical
Structure Type MOL
InChI Key DWOXQYFJTLTLBF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

568.7
MW (Da)
7.13
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H44O8
MW 568.71
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 1.06

Activity Summary

IC50 2 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.12 5.12 7600.0 1
Unchecked
CHEMBL612545
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 7600.0 nM 5.12 Antiproliferative activity against human KB cells assessed as reduction in cell ... 31550158
Unchecked IC50 = 8400.0 nM 5.08 Antiproliferative activity against P-gp overexpressing human KBVIN cells assesse... 31550158

Literature References

PubMed DOI Target Context # Activities
31550158 10.1021/acs.jnatprod.9b00596 A549 1
31550158 10.1021/acs.jnatprod.9b00596 MDA-MB-231 1
31550158 10.1021/acs.jnatprod.9b00596 KB 1
31550158 10.1021/acs.jnatprod.9b00596 Unchecked 1

Data from ChEMBL 36 via Core Engine