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Compound Detail

CHEMBL1771400

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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@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1771400
Phase Preclinical
Structure Type MOL
InChI Key MOUZEFSFAROZEH-XGZREEBBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
0.71
ALogP
6
HBA
1
HBD
84.1
PSA (Ų)
0.56
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 C19H22O6
MW 346.38
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 3.09

Activity Summary

IC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.11 7.11 78.0 1
A549
CHEMBL392
 IC50 5.77 5.77 1690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 78.0 nM 7.11 Cytotoxicity against human HT-29 cells 21470864
A549 IC50 = 1690.0 nM 5.77 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