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Compound Detail

CHEMBL395810

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CCCCCCCCCCCCOC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395810
Phase Preclinical
Structure Type MOL
InChI Key WGOKCDWFKWEZQT-YHHMDCOVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

987.2
MW (Da)
6.48
ALogP
16
HBA
5
HBD
226.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C54H82O16
MW 987.23
Aromatic Rings 1
Heavy Atoms 70
NP-Likeness 1.53

Activity Summary

IC50 3 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RKO
CHEMBL614879
 IC50 9.15 9.15 0.7 1
Jurkat
CHEMBL397
 IC50 7.82 7.82 15.0 1
HeLa
CHEMBL399
 IC50 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RKO IC50 = 0.7 nM 9.15 Antiproliferative activity against human RKO cells 17127060
Jurkat IC50 = 15.0 nM 7.82 Antiproliferative activity against human Jurkat cells 17127060
HeLa IC50 = 71.0 nM 7.15 Antiproliferative activity against human HeLa cells 17127060

Literature References

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

Data from ChEMBL 36 via Core Engine