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Compound Detail

CHEMBL509106

QUADRONE
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CC1(C)C[C@]23[C@@H]4COC(=O)[C@H]2CC[C@H]1[C@@H]3CC4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509106
Name QUADRONE
Phase Preclinical
Structure Type MOL
InChI Key BBIDMUQZCCGABN-UXSWQMMLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.19
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.12

Activity Summary

IC50 3 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.91 4.91 12400.0 1
MCF7
CHEMBL387
 IC50 4.84 4.84 14300.0 1
SF-268
CHEMBL613977
 IC50 4.77 4.77 16900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 12400.0 nM 4.91 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 14695798
MCF7 IC50 = 14300.0 nM 4.84 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 14695798
SF-268 IC50 = 16900.0 nM 4.77 Cytotoxicity against human SF268 cells after 48 hrs by MTT assay 14695798

Literature References

PubMed DOI Target Context # Activities
14695798 10.1021/np030266u NCI-H460 4
14695798 10.1021/np030266u MCF7 1
14695798 10.1021/np030266u SF-268 1

Data from ChEMBL 36 via Core Engine