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Compound Detail

CHEMBL4476580

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C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4476580
Phase Preclinical
Structure Type MOL
InChI Key QATUWZPYBIHFFR-UVXIKMMUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.55
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O6
MW 358.39
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 3.37

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.85 5.85 1400.0 1
SNB-19
CHEMBL614164
 IC50 4.86 4.86 13800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 30830783
SNB-19 IC50 = 13800.0 nM 4.86 Antiproliferative activity against human SNB19 cells 30830783

Literature References

PubMed DOI Target Context # Activities
30830783 10.1021/acs.jnatprod.9b00018 HT-29 1
30830783 10.1021/acs.jnatprod.9b00018 SNB-19 1

Data from ChEMBL 36 via Core Engine