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Compound Detail

CHEMBL1771401

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Cc1occ2c1CC[C@H]1[C@H]2C[C@@H]2O[C@@]23[C@H](O)[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]123
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1771401
Phase Preclinical
Structure Type MOL
InChI Key QEVWRUKRUJZSCD-UATFJJIGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.08
ALogP
5
HBA
1
HBD
71.0
PSA (Ų)
0.79
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 C20H24O5
MW 344.41
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.42

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.7 5.7 2010.0 1
A549
CHEMBL392
 IC50 5.11 5.11 7850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2010.0 nM 5.7 Cytotoxicity against human HT-29 cells 21470864
A549 IC50 = 7850.0 nM 5.11 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