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Compound Detail

CHEMBL4757271

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COc1cc(C)cc2c1C(=O)C(c1c(C)cc3c(c1OC)C(=O)C=CC3=O)=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757271
Phase Preclinical
Structure Type MOL
InChI Key DKVRCJZTQSGKQJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.72
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18O6
MW 402.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.09

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1
NFF
CHEMBL614198
 IC50 4.21 4.21 61800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 Antiproliferative activity against mouse NS-1 cells assessed as reduction in cel... 33314932
NFF IC50 = 61800.0 nM 4.21 Cytotoxicity against human NFF cells assessed as reduction in cell viability aft... 33314932

Literature References

PubMed DOI Target Context # Activities
33314932 10.1021/acs.jnatprod.0c00800 Unchecked 2
33314932 10.1021/acs.jnatprod.0c00800 NFF 1

Data from ChEMBL 36 via Core Engine