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

CHEMBL4176475

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
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176475
Phase Preclinical
Structure Type MOL
InChI Key JMTSYQCZZSKPFU-OJAUKTCHSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

627.7
MW (Da)
4.90
ALogP
11
HBA
1
HBD
137.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H41NO11
MW 627.69
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 0.90

Activity Summary

IC50 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 8.05 8.05 9.0 1
HepG2
CHEMBL395
 IC50 6.97 5.595 106.3 2
MCF7
CHEMBL387
 IC50 6.96 6.96 109.5 1
A549
CHEMBL392
 IC50 6.89 6.04 129.9 2
L02
CHEMBL4296457
 IC50 6.75 6.75 179.8 1
HMEC
CHEMBL614734
 IC50 5.63 5.63 2365.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 8.98 nM 8.05 Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m... 34098082
HepG2 IC50 = 106.3 nM 6.97 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 29886322
MCF7 IC50 = 109.5 nM 6.96 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 29886322
A549 IC50 = 129.9 nM 6.89 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 29886322
L02 IC50 = 179.8 nM 6.75 Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ... 29886322
HMEC IC50 = 2365.0 nM 5.63 Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me... 34098082
A549 IC50 = 6436.0 nM 5.19 Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me... 34098082
HepG2 IC50 = 60295.0 nM 4.22 Cytotoxicity in human HepG2 cells assessed as inhibition of cell proliferation m... 34098082

Literature References

PubMed DOI Target Context # Activities
29886322 10.1016/j.ejmech.2018.05.052 A549 1
29886322 10.1016/j.ejmech.2018.05.052 L02 1
29886322 10.1016/j.ejmech.2018.05.052 HepG2 1
29886322 10.1016/j.ejmech.2018.05.052 MCF7 1
34098082 10.1016/j.bmcl.2021.128174 PC-3M 1
34098082 10.1016/j.bmcl.2021.128174 HMEC 1
34098082 10.1016/j.bmcl.2021.128174 A549 1
34098082 10.1016/j.bmcl.2021.128174 MCF7 1
34098082 10.1016/j.bmcl.2021.128174 HepG2 1

Data from ChEMBL 36 via Core Engine