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Compound Detail

CHEMBL4742098

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COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(OC)ccc(OC)c3c1OC)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742098
Phase Preclinical
Structure Type MOL
InChI Key YUNVZEWFMYFZAA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
4.95
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24O6
MW 432.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.96

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1
NFF
CHEMBL614198
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 400.0 nM 6.4 Antiproliferative activity against mouse NS-1 cells assessed as reduction in cel... 33314932
NFF IC50 = 7600.0 nM 5.12 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