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Compound Detail

CHEMBL130836

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COc1ccc(OC)c2c1C(=O)C(Cl)=C(Oc1cccc(O)c1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130836
Phase Preclinical
Structure Type MOL
InChI Key BZYMWCUPDZXZKV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

360.8
MW (Da)
3.32
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.90
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 C18H13ClO6
MW 360.75
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.67

Activity Summary

IC50 3 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.17 7.17 67.0 1
SCLC
CHEMBL612541
 IC50 6.52 6.52 300.0 1
NCI
CHEMBL614877
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 67.0 nM 7.17 Cytotoxicity in HL-60 (human leukemia) cell line. 9986711
SCLC IC50 = 300.0 nM 6.52 Cytotoxicity in SCLC (human lung carcinoma) cell line. 9986711
NCI IC50 = 1000.0 nM 6.0 Complete inhibition of cell growth of 60-human tumor cell line detected by Natio... 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