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Compound Detail

CHEMBL4459598

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CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459598
Phase Preclinical
Structure Type MOL
InChI Key KEEQQEKLEZRLDS-ZJYSOYOTSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
3.34
ALogP
8
HBA
1
HBD
103.8
PSA (Ų)
0.32
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 C29H38O8
MW 514.62
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.17

Activity Summary

IC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 9.0 9.0 1.0 1
SW 1116
CHEMBL614942
 IC50 7.48 7.48 33.0 1
COLO 201
CHEMBL4523567
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1.0 nM 9.0 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
SW 1116 IC50 = 33.0 nM 7.48 Cytotoxicity against human SW1116 cells by disk diffusion soft agar colony forma... 31117520
COLO 201 IC50 = 47000.0 nM 4.33 Antiproliferative activity against human COLO201 cells after 24 hrs by WST-1 ass... 30797671

Literature References

PubMed DOI Target Context # Activities
30797671 10.1016/j.bmcl.2019.02.015 Bipolaris oryzae 3
31117520 10.1021/acs.jnatprod.8b01034 K562 1
31117520 10.1021/acs.jnatprod.8b01034 SW 1116 1
30797671 10.1016/j.bmcl.2019.02.015 COLO 201 1

Data from ChEMBL 36 via Core Engine