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Compound Detail

CHEMBL133394

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O=C1c2oc3cc(O)cc(O)c3c2C(=O)c2c(O)ccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133394
Phase Preclinical
Structure Type MOL
InChI Key GUOUXJKQFFBZSL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

312.2
MW (Da)
2.03
ALogP
7
HBA
4
HBD
128.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H8O7
MW 312.23
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 1.41

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 6.41 6.41 390.0 1
SCLC
CHEMBL612541
 IC50 5.82 5.82 1500.0 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 = 390.0 nM 6.41 Cytotoxicity in HL-60 (human leukemia) cell line. 9986711
SCLC IC50 = 1500.0 nM 5.82 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