Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5278693

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H]1[C@H](OC(=O)CCC(=O)Oc2cc3ccccc3oc2=O)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278693
Phase Preclinical
Structure Type MOL
InChI Key UZNFXYTVFQCRNF-MVCVTBIGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
4.69
ALogP
9
HBA
0
HBD
110.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34O9
MW 526.58
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 1.84

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL3
CHEMBL614920
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.25 5.25 5640.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.42 4.42 37980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL3 IC50 = 1000.0 nM 6.0 Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... 37197457
Unchecked IC50 = 5640.0 nM 5.25 Cytotoxicity against human C3PV cells assessed as reduction in cell viability in... 37197457
SK-MEL-28 IC50 = 37980.0 nM 4.42 Anticancer activity against human SK-MEL-28 cells assessed as reduction in cell ... 37197457

Literature References

PubMed DOI Target Context # Activities
37197457 10.1021/acsmedchemlett.3c00019 Unchecked 2
37197457 10.1021/acsmedchemlett.3c00019 SK-MEL3 1
37197457 10.1021/acsmedchemlett.3c00019 SK-MEL-28 1

Data from ChEMBL 36 via Core Engine