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Compound Detail

CHEMBL188583

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CC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188583
Phase Preclinical
Structure Type MOL
InChI Key PLMVGYQFMHWTMW-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.67
ALogP
6
HBA
1
HBD
86.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18O6
MW 402.40
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.76

Activity Summary

IC50 2 meas. best 4.79
EC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 EC50 5.62 5.62 2400.0 1
KB
CHEMBL398
 IC50 4.79 4.79 16300.0 1
KB 3-1
CHEMBL614590
 IC50 4.74 4.74 18300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 EC50 = 2400.0 nM 5.62 Concentration that causes 50% of maximum vinblastine accumulation in KB/MDR cell... 15481991
KB IC50 = 16300.0 nM 4.79 Inhibitory activity against KB cell line after 72 h of drug exposure 15481991
KB 3-1 IC50 = 18300.0 nM 4.74 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

Data from ChEMBL 36 via Core Engine