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Compound Detail

CHEMBL1771407

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CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]21CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1771407
Phase Preclinical
Structure Type MOL
InChI Key GWQAVERIIYFZNG-ROEOZTKYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
1.12
ALogP
6
HBA
0
HBD
76.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O6
MW 358.39
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 2.64

Activity Summary

IC50 2 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 9.19 9.19 0.7 1
A549
CHEMBL392
 IC50 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 0.65 nM 9.19 Cytotoxicity against human HT-29 cells 21470864
A549 IC50 = 53.0 nM 7.28 Cytotoxicity against human A549 cells 21470864

Literature References

PubMed DOI Target Context # Activities
21470864 10.1016/j.bmcl.2011.03.025 A549 1
21470864 10.1016/j.bmcl.2011.03.025 HT-29 1

Data from ChEMBL 36 via Core Engine