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Compound Detail

CHEMBL1683540

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C#CC[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 CHEMBL1683540
Phase Preclinical
Structure Type MOL
InChI Key HGVYVPPKTCYQAP-FOOHFOJSSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

694.9
MW (Da)
4.75
ALogP
10
HBA
0
HBD
100.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H54O10
MW 694.86
Aromatic Rings 0
Heavy Atoms 50
NP-Likeness 1.73

Activity Summary

IC50 4 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.14 8.92 0.7 2
HCT-15
CHEMBL612263
 IC50 9.08 9.08 0.8 1
DLD-1
CHEMBL614285
 IC50 8.84 8.84 1.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.73 nM 9.14 Antiproliferative activity against human MES-SA cells assessed as growth inhibit... 21324686
HCT-15 IC50 = 0.83 nM 9.08 Antiproliferative activity against human HCT15 cells assessed as growth inhibiti... 21324686
DLD-1 IC50 = 1.46 nM 8.84 Antiproliferative activity against human DLD1 cells assessed as growth inhibitio... 21324686
NON-PROTEIN TARGET IC50 = 2.01 nM 8.7 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 HCT-15 1
21324686 10.1016/j.bmcl.2011.01.111 DLD-1 1
21324686 10.1016/j.bmcl.2011.01.111 ADMET 1

Data from ChEMBL 36 via Core Engine