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Compound Detail

CHEMBL1683536

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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](CC(=O)O)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 CHEMBL1683536
Phase Preclinical
Structure Type MOL
InChI Key MMXLXZXUTSPLIE-NQUHWWRFSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

714.9
MW (Da)
4.20
ALogP
11
HBA
1
HBD
137.4
PSA (Ų)
0.42
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H54O12
MW 714.85
Aromatic Rings 0
Heavy Atoms 51
NP-Likeness 1.81

Activity Summary

IC50 4 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.91 7.465 12.4 2
DLD-1
CHEMBL614285
 IC50 7.76 7.76 17.6 1
HCT-15
CHEMBL612263
 IC50 7.74 7.74 18.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 12.38 nM 7.91 Antiproliferative activity against human MES-SA cells assessed as growth inhibit... 21324686
DLD-1 IC50 = 17.55 nM 7.76 Antiproliferative activity against human DLD1 cells assessed as growth inhibitio... 21324686
HCT-15 IC50 = 18.3 nM 7.74 Antiproliferative activity against human HCT15 cells assessed as growth inhibiti... 21324686
NON-PROTEIN TARGET IC50 = 95.55 nM 7.02 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