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Compound Detail

CHEMBL463550

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@@H](CO)[C@H]2CO)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463550
Phase Preclinical
Structure Type MOL
InChI Key HFJUEMBDVJWNHU-FHTPNYMGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.49
ALogP
8
HBA
2
HBD
95.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28O8
MW 432.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.27

Activity Summary

IC50 3 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.94 4.94 11600.0 1
P388
CHEMBL389
 IC50 4.94 4.94 11600.0 1
A549
CHEMBL392
 IC50 4.94 4.94 11600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 11600.0 nM 4.94 Cytotoxicity against mouse P388 cells 7673931
A549 IC50 = 11600.0 nM 4.94 Cytotoxicity against human A549 cells 7673931
HT-29 IC50 = 11600.0 nM 4.94 Cytotoxicity against human HT-29 cells 7673931

Literature References

PubMed DOI Target Context # Activities
7673931 10.1021/np50120a008 P388 1
7673931 10.1021/np50120a008 A549 1
7673931 10.1021/np50120a008 HT-29 1

Data from ChEMBL 36 via Core Engine