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Compound Detail

CHEMBL4555484

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C/C1=C\C(=O)OC[C@]23CCC(CO)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC1)[C@@]3(C)[C@]21CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555484
Phase Preclinical
Structure Type MOL
InChI Key QRXNQLAPUOVESU-QBEQIUKBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
2.09
ALogP
9
HBA
1
HBD
120.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H32O9
MW 500.54
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 3.04

Activity Summary

IC50 2 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.19 8.19 6.4 1
SW 1116
CHEMBL614942
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 6.4 nM 8.19 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
SW 1116 IC50 = 160.0 nM 6.8 Cytotoxicity against human SW1116 cells by disk diffusion soft agar colony forma... 31117520

Literature References

PubMed DOI Target Context # Activities
31117520 10.1021/acs.jnatprod.8b01034 K562 1
31117520 10.1021/acs.jnatprod.8b01034 SW 1116 1

Data from ChEMBL 36 via Core Engine