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Compound Detail

CHEMBL133181

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

Basic Information

ChEMBL ID CHEMBL133181
Phase Preclinical
Structure Type MOL
InChI Key GDQYHXHBUAOYQP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

346.7
MW (Da)
3.01
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11ClO6
MW 346.72
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.55

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.7 6.7 200.0 1
SCLC
CHEMBL612541
 IC50 6.3 6.3 500.0 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 = 200.0 nM 6.7 Cytotoxicity in HL-60 (human leukemia) cell line. 9986711
SCLC IC50 = 500.0 nM 6.3 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