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Compound Detail

CHEMBL1683523

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C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@@H](COC)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1683523
Phase Preclinical
Structure Type MOL
InChI Key YCUQFSISFBTVTR-PFBWQPQYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

759.0
MW (Da)
4.78
ALogP
12
HBA
0
HBD
118.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H62O12
MW 758.95
Aromatic Rings 0
Heavy Atoms 54
NP-Likeness 1.81

Activity Summary

IC50 7 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 9.68 9.68 0.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.62 9.175 0.2 4
DLD-1
CHEMBL614285
 IC50 9.44 9.44 0.4 1
U-251
CHEMBL615022
 IC50 9.13 9.13 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 0.21 nM 9.68 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 = 0.24 nM 9.62 Antiproliferative activity against human MES-SA cells 21324687
DLD-1 IC50 = 0.36 nM 9.44 Antiproliferative activity against human DLD1 cells assessed as growth inhibitio... 21324686
U-251 IC50 = 0.74 nM 9.13 Antiproliferative activity against human U251 cells 21324687
NON-PROTEIN TARGET IC50 = 1.86 nM 8.73 Antiproliferative activity against P-gp overexpressing human MES-SA/Dx5-Rx1 cell... 21324686
NON-PROTEIN TARGET IC50 = 1.86 nM 8.73 Antiproliferative activity against human doxorubicin-resistant MES-SA/Dx5-Rx1 ce... 21324687

Literature References

PubMed DOI Target Context # Activities
21324686 10.1016/j.bmcl.2011.01.111 NON-PROTEIN TARGET 5
21324686 10.1016/j.bmcl.2011.01.111 Mus musculus 2
21324687 10.1016/j.bmcl.2011.01.096 NON-PROTEIN TARGET 2
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
21324687 10.1016/j.bmcl.2011.01.096 MES-SA 1
21324687 10.1016/j.bmcl.2011.01.096 U-251 1
21324687 10.1016/j.bmcl.2011.01.096 SF-295 1

Data from ChEMBL 36 via Core Engine