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Compound Detail

CHEMBL234781

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C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@H](C)C(=O)OCCCCCCCCCCCC)OC[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234781
Phase Preclinical
Structure Type MOL
InChI Key QPOIZTUYEDVHML-BEUXOZITSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

761.0
MW (Da)
7.36
ALogP
10
HBA
3
HBD
141.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H72O10
MW 761.05
Aromatic Rings 0
Heavy Atoms 54
NP-Likeness 1.80

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.96 5.96 1100.0 1
RKO
CHEMBL614879
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1100.0 nM 5.96 Antiproliferative activity against human HeLa cells 17127060
RKO IC50 = 1700.0 nM 5.77 Antiproliferative activity against human RKO cells 17127060

Literature References

PubMed DOI Target Context # Activities
17127060 10.1016/j.bmcl.2006.11.032 Jurkat 1
17127060 10.1016/j.bmcl.2006.11.032 RKO 1
17127060 10.1016/j.bmcl.2006.11.032 HeLa 1

Data from ChEMBL 36 via Core Engine