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Compound Detail

CHEMBL5279714

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CO[C@H]1[C@H](O[C@@H]2C[C@@H]3C/C=C/C(=O)O[C@H](CO)C[C@H](O)[C@@H]4C[C@H](C)[C@H](/C=C\C=C\[C@H](C)C[C@H](C2)O3)O4)O[C@@H](C)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279714
Phase Preclinical
Structure Type MOL
InChI Key CIXUVBCUYFVVDI-QQIONGNDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

610.7
MW (Da)
1.95
ALogP
11
HBA
4
HBD
153.4
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H50O11
MW 610.74
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 2.68

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.92 7.92 12.0 1
N2a
CHEMBL614062
 IC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 12.0 nM 7.92 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 32942072
N2a IC50 = 44.0 nM 7.36 Antiproliferative activity against mouse Neuro2a cells assessed as reduction in ... 32942072

Literature References

PubMed DOI Target Context # Activities
32942072 10.1016/j.ejmech.2020.112779 NCI-H460 1
32942072 10.1016/j.ejmech.2020.112779 N2a 1

Data from ChEMBL 36 via Core Engine