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Compound Detail

CHEMBL1088256

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COc1cc(O)c2c(c1)O[C@H](c1ccccc1)[C@H](OC)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1088256
Phase Preclinical
Structure Type MOL
InChI Key TXZXDWRAWMJWJR-BRWVUGGUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
2.58
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18O5
MW 302.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.71

Activity Summary

IC50 2 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.25 4.25 56790.0 1
NCI-H187
CHEMBL2366276
 IC50 4.02 4.02 95560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 56790.0 nM 4.25 Cytotoxicity against human KB cells after 3 days by Resazurin Microplate Assay 20362442
NCI-H187 IC50 = 95560.0 nM 4.02 Cytotoxicity against human NCI-H187 cells after 5 days by Resazurin Microplate A... 20362442

Literature References

PubMed DOI Target Context # Activities
20362442 10.1016/j.bmcl.2010.03.054 KB 1
20362442 10.1016/j.bmcl.2010.03.054 NCI-H187 1

Data from ChEMBL 36 via Core Engine