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

CHEMBL4171971

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
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171971
Phase Preclinical
Structure Type MOL
InChI Key RAYITJKPEDUDRS-OXJCGDFZSA-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 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.65 5.875 222.7 2
MCF7
CHEMBL387
 IC50 6.2 5.18 625.8 2
HepG2
CHEMBL395
 IC50 6.16 6.11 690.3 2
PC-3M
CHEMBL4296484
 IC50 5.97 5.97 1074.0 1
L02
CHEMBL4296457
 IC50 5.95 5.95 1123.5 1
HMEC
CHEMBL614734
 IC50 5.35 5.35 4479.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 222.7 nM 6.65 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 29886322
MCF7 IC50 = 625.8 nM 6.2 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 29886322
HepG2 IC50 = 690.3 nM 6.16 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 29886322
HepG2 IC50 = 865.6 nM 6.06 Cytotoxicity in human HepG2 cells assessed as inhibition of cell proliferation m... 34098082
PC-3M IC50 = 1074.0 nM 5.97 Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m... 34098082
L02 IC50 = 1123.5 nM 5.95 Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ... 29886322
HMEC IC50 = 4479.0 nM 5.35 Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me... 34098082
A549 IC50 = 7961.0 nM 5.1 Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me... 34098082
MCF7 IC50 = 69856.0 nM 4.16 Cytotoxicity in human MCF7 cells assessed as inhibition of cell proliferation me... 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