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

CHEMBL2047414

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
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047414
Phase Preclinical
Structure Type MOL
InChI Key HLZVPWRVYKJCMY-ZHLLBWASSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
2.47
ALogP
7
HBA
3
HBD
116.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H38O7
MW 486.61
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.70

Activity Summary

IC50 7 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.99 4.89 10300.0 2
HeLa
CHEMBL399
 IC50 4.75 4.725 17700.0 2
Vero
CHEMBL391
 IC50 4.66 4.6 21800.0 2
A549
CHEMBL392
 IC50 4.5 4.5 31700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 10300.0 nM 4.99 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22705001
MCF7 IC50 = 16300.0 nM 4.79 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 22705001
HeLa IC50 = 17700.0 nM 4.75 Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by... 22705001
HeLa IC50 = 19800.0 nM 4.7 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22705001
Vero IC50 = 21800.0 nM 4.66 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
Vero IC50 = 28800.0 nM 4.54 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
A549 IC50 = 31700.0 nM 4.5 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22705001

Literature References

PubMed DOI Target Context # Activities
22705001 10.1016/j.ejmech.2012.05.032 Vero 3
22705001 10.1016/j.ejmech.2012.05.032 HeLa 2
22705001 10.1016/j.ejmech.2012.05.032 A549 2
22705001 10.1016/j.ejmech.2012.05.032 MCF7 2

Data from ChEMBL 36 via Core Engine