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Compound Detail

CHEMBL131549

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COc1cccc(OC2=C(Oc3cccc(OC)c3)C(=O)c3c(OC)ccc(OC)c3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131549
Phase Preclinical
Structure Type MOL
InChI Key UJQZKFUDKJAQHW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
4.47
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22O8
MW 462.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.26

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI
CHEMBL614877
 IC50 7.0 7.0 100.0 1
HL-60
CHEMBL383
 IC50 6.8 6.8 160.0 1
SCLC
CHEMBL612541
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI IC50 = 100.0 nM 7.0 Complete inhibition of cell growth of 60-human tumor cell line detected by Natio... 9986711
HL-60 IC50 = 160.0 nM 6.8 Cytotoxicity in HL-60 (human leukemia) cell line. 9986711
SCLC IC50 = 1000.0 nM 6.0 Cytotoxicity in SCLC (human lung carcinoma) cell line. 9986711

Literature References

PubMed DOI Target Context # Activities
9986711 10.1021/jm9804679 HL-60 1
9986711 10.1021/jm9804679 SCLC 1
9986711 10.1021/jm9804679 DNA topoisomerase II 1
9986711 10.1021/jm9804679 NCI 1

Data from ChEMBL 36 via Core Engine