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Compound Detail

CHEMBL426444

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CC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(OC(C)=O)c1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426444
Phase Preclinical
Structure Type MOL
InChI Key LKXZWLMXSDWDBG-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
3.24
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16O8
MW 396.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.87

Activity Summary

IC50 2 meas. best 4.84
EC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 EC50 5.17 5.17 6800.0 1
KB
CHEMBL398
 IC50 4.84 4.84 14500.0 1
KB 3-1
CHEMBL614590
 IC50 4.24 4.24 57200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 EC50 = 6800.0 nM 5.17 Concentration that causes 50% of maximum vinblastine accumulation in KB/MDR cell... 15481991
KB IC50 = 14500.0 nM 4.84 Inhibitory activity against KB cell line after 72 h of drug exposure 15481991
KB 3-1 IC50 = 57200.0 nM 4.24 Inhibitory activity against KB/MDR cell line after 72 hr of drug exposure 15481991

Literature References

PubMed DOI Target Context # Activities
15481991 10.1021/jm049949c KB 3-1 3
15481991 10.1021/jm049949c KB 1
15481991 10.1021/jm049949c No relevant target 1
- 10.1007/s00044-011-9570-z Avian myoblastosis virus polyprotein II 1

Data from ChEMBL 36 via Core Engine