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Compound Detail

CHEMBL4513960

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C[C@]12[C@H]3C[C@H]4O[C@@H]5[C@H](C[C@]41O)[C@@](C)(O)CC[C@@]52COC(=O)/C=C1\CCO[C@@]2(CC/C=C\C(=O)O3)[C@H](O)C(=O)O[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513960
Phase Preclinical
Structure Type MOL
InChI Key SEKPJWXEBCJPDB-XQGGCWSASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

560.6
MW (Da)
0.62
ALogP
11
HBA
3
HBD
158.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H36O11
MW 560.60
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 3.00

Activity Summary

IC50 2 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW 1116
CHEMBL614942
 IC50 4.93 4.93 11610.0 1
K562
CHEMBL385
 IC50 4.8 4.8 15980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW 1116 IC50 = 11610.0 nM 4.93 Cytotoxicity against human SW1116 cells by disk diffusion soft agar colony forma... 31117520
K562 IC50 = 15980.0 nM 4.8 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520

Literature References

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

Data from ChEMBL 36 via Core Engine