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Compound Detail

CHEMBL365255

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COc1c2c(cc3oc(-c4ccccc4)cc(=O)c13)OC(c1ccccc1)(c1ccccc1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365255
Phase Preclinical
Structure Type MOL
InChI Key JGSADXKGAWYOPC-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
6.14
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H20O5
MW 448.47
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness 0.87

Activity Summary

IC50 2 meas. best 4.39
EC50 1 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 EC50 4.94 4.94 11500.0 1
KB 3-1
CHEMBL614590
 IC50 4.39 4.39 40600.0 1
KB
CHEMBL398
 IC50 4.22 4.22 60500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 EC50 = 11500.0 nM 4.94 Concentration that causes 50% of maximum vinblastine accumulation in KB/MDR cell... 15481991
KB 3-1 IC50 = 40600.0 nM 4.39 Inhibitory activity against KB/MDR cell line after 72 hr of drug exposure 15481991
KB IC50 = 60500.0 nM 4.22 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