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Compound Detail

CHEMBL427335

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CCOc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427335
Phase Preclinical
Structure Type MOL
InChI Key QYSKRAPANBEBOV-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.27
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20O5
MW 340.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.58

Activity Summary

IC50 2 meas. best 4.1
EC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 EC50 5.96 5.96 1100.0 1
KB 3-1
CHEMBL614590
 IC50 4.1 4.1 79200.0 1
KB
CHEMBL398
 IC50 4.09 4.09 81700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 EC50 = 1100.0 nM 5.96 Concentration that causes 50% of maximum vinblastine accumulation in KB/MDR cell... 15481991
KB 3-1 IC50 = 79200.0 nM 4.1 Inhibitory activity against KB/MDR cell line after 72 hr of drug exposure 15481991
KB IC50 = 81700.0 nM 4.09 Inhibitory activity against KB cell line after 72 h 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

Data from ChEMBL 36 via Core Engine