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Compound Detail

CHEMBL4435499

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CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\C(OCCC4=CC(=O)OC4)[C@@H](C)O)[C@](C)([C@@]2(COC(=O)/C=C(\C)CCO)CC1)[C@]31CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435499
Phase Preclinical
Structure Type MOL
InChI Key SBZMQFWYHDOLHG-LOYKUGLKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

642.7
MW (Da)
3.19
ALogP
11
HBA
2
HBD
150.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H46O11
MW 642.74
Aromatic Rings 0
Heavy Atoms 46
NP-Likeness 3.11

Activity Summary

IC50 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.92 8.92 1.2 1
SW 1116
CHEMBL614942
 IC50 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1.2 nM 8.92 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
SW 1116 IC50 = 3.1 nM 8.51 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