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Compound Detail

CHEMBL1683528

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C=CCO[C@H](CO)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@H]8[C@@H](O5)[C@H]5O[C@H](CC[C@@H]5O[C@H]8[C@H]7O6)CC(=O)C[C@@H]2[C@H]1OC)CC4=C)C[C@@H](C)C3=C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1683528
Phase Preclinical
Structure Type MOL
InChI Key FDZMSOBJDHVEKU-JZTPKWEMSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

771.0
MW (Da)
4.68
ALogP
12
HBA
1
HBD
129.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H62O12
MW 770.96
Aromatic Rings 0
Heavy Atoms 55
NP-Likeness 1.76

Activity Summary

IC50 4 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 9.7 9.7 0.2 1
HCT-15
CHEMBL612263
 IC50 9.66 9.66 0.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.62 9.0 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 0.2 nM 9.7 Antiproliferative activity against human DLD1 cells assessed as growth inhibitio... 21324686
HCT-15 IC50 = 0.22 nM 9.66 Antiproliferative activity against human HCT15 cells assessed as growth inhibiti... 21324686
NON-PROTEIN TARGET IC50 = 0.24 nM 9.62 Antiproliferative activity against human MES-SA cells assessed as growth inhibit... 21324686
NON-PROTEIN TARGET IC50 = 4.13 nM 8.38 Antiproliferative activity against P-gp overexpressing human MES-SA/Dx5-Rx1 cell... 21324686

Literature References

PubMed DOI Target Context # Activities
21324686 10.1016/j.bmcl.2011.01.111 NON-PROTEIN TARGET 3
21324686 10.1016/j.bmcl.2011.01.111 DLD-1 1
21324686 10.1016/j.bmcl.2011.01.111 HCT-15 1
21324686 10.1016/j.bmcl.2011.01.111 ADMET 1

Data from ChEMBL 36 via Core Engine