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Compound Detail

CHEMBL422982

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O=C1C=CC(=O)c2c(O)c(Oc3ccccc3)c(Oc3ccccc3)c(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422982
Phase Preclinical
Structure Type MOL
InChI Key WVDQUZPGMRSLPO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.62
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14O6
MW 374.35
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.49

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCLC
CHEMBL612541
 IC50 7.0 7.0 100.0 1
NCI
CHEMBL614877
 IC50 7.0 7.0 100.0 1
HL-60
CHEMBL383
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCLC IC50 = 100.0 nM 7.0 Cytotoxicity in SCLC (human lung carcinoma) cell line. 9986711
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 = 130.0 nM 6.89 Cytotoxicity in HL-60 (human leukemia) 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