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

CHEMBL3323244

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
COc1ccccc1-c1c2c(c(OC)c3c1OCO3)[C@H]([C@H]1OC(=O)c3c1ccc(OC)c3OC)N(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323244
Phase Preclinical
Structure Type MOL
InChI Key HDVWNBDSURGDIU-RPWUZVMVSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
4.56
ALogP
9
HBA
0
HBD
84.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29NO8
MW 519.55
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 1.10

Activity Summary

IC50 10 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.16 5.16 6900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.86 4.755 13800.0 2
HeLa
CHEMBL399
 IC50 4.51 4.51 30800.0 1
Jurkat
CHEMBL397
 IC50 4.47 4.47 33600.0 1
PBL
CHEMBL614233
 IC50 4.37 4.37 42400.0 1
LoVo
CHEMBL614721
 IC50 4.24 4.24 57100.0 1
A549
CHEMBL392
 IC50 4.22 4.22 59700.0 1
HT-29
CHEMBL384
 IC50 4.14 4.14 72700.0 1
IGROV-1
CHEMBL613984
 IC50 4.04 4.04 90900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 6900.0 nM 5.16 Antiproliferative activity against human CEM cells assessed as reduction in cell... 25050880
NON-PROTEIN TARGET IC50 = 13800.0 nM 4.86 Antiproliferative activity against human RS4:11 cells assessed as reduction in c... 25050880
NON-PROTEIN TARGET IC50 = 22200.0 nM 4.65 Antiproliferative activity against human SEM cells assessed as reduction in cell... 25050880
HeLa IC50 = 30800.0 nM 4.51 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 25050880
Jurkat IC50 = 33600.0 nM 4.47 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 25050880
PBL IC50 = 42400.0 nM 4.37 Cytotoxicity against PHA-stimulated human PBLs assessed as reduction in cell gro... 25050880
LoVo IC50 = 57100.0 nM 4.24 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 25050880
A549 IC50 = 59700.0 nM 4.22 Antiproliferative activity against human A549 cells assessed as reduction in cel... 25050880
HT-29 IC50 = 72700.0 nM 4.14 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 25050880
IGROV-1 IC50 = 90900.0 nM 4.04 Antiproliferative activity against human IGROV1 cells assessed as reduction in c... 25050880

Literature References

PubMed DOI Target Context # Activities
25050880 10.1016/j.ejmech.2014.07.050 Tubulin 4
25050880 10.1016/j.ejmech.2014.07.050 Jurkat 2
25050880 10.1016/j.ejmech.2014.07.050 NON-PROTEIN TARGET 2
25050880 10.1016/j.ejmech.2014.07.050 PBL 2
25050880 10.1016/j.ejmech.2014.07.050 HeLa 1
25050880 10.1016/j.ejmech.2014.07.050 CCRF-CEM 1
25050880 10.1016/j.ejmech.2014.07.050 LoVo 1
25050880 10.1016/j.ejmech.2014.07.050 HT-29 1
25050880 10.1016/j.ejmech.2014.07.050 A549 1
25050880 10.1016/j.ejmech.2014.07.050 IGROV-1 1

Data from ChEMBL 36 via Core Engine