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Compound Detail

CHEMBL490349

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COc1cc(C(c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@H]2C)cc(O)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490349
Phase Preclinical
Structure Type MOL
InChI Key YQZUTLXALVVZEW-WHRCVXDFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
3.09
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H24O8
MW 416.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.58

Activity Summary

IC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.97 4.97 10800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 10800.0 nM 4.97 Antiproliferative effect against human HL60 cells after 69 hrs 16499324

Literature References

PubMed DOI Target Context # Activities
16499324 10.1021/np050457s HL-60 2
16499324 10.1021/np050457s MCF7 2
16499324 10.1021/np050457s HeLa 2

Data from ChEMBL 36 via Core Engine