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Compound Detail

CHEMBL3323243

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COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3ccc(C)cc3)c3c(c2OC)OCO3)CCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323243
Phase Preclinical
Structure Type MOL
InChI Key JTHRHOZIDJQLSO-RPWUZVMVSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
4.86
ALogP
8
HBA
0
HBD
75.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29NO7
MW 503.55
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 1.02

Activity Summary

IC50 11 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.29 5.29 5100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.13 4.96 7400.0 2
CCRF-CEM
CHEMBL382
 IC50 4.93 4.93 11800.0 1
HeLa
CHEMBL399
 IC50 4.89 4.89 12800.0 1
A549
CHEMBL392
 IC50 4.65 4.65 22200.0 1
HT-29
CHEMBL384
 IC50 4.6 4.6 24900.0 1
LoVo
CHEMBL614721
 IC50 4.38 4.38 41800.0 1
Tubulin
CHEMBL2094134
 IC50 4.35 4.35 45000.0 1
IGROV-1
CHEMBL613984
 IC50 4.18 4.18 66300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 5100.0 nM 5.29 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 25050880
NON-PROTEIN TARGET IC50 = 7400.0 nM 5.13 Antiproliferative activity against human SEM cells assessed as reduction in cell... 25050880
CCRF-CEM IC50 = 11800.0 nM 4.93 Antiproliferative activity against human CEM cells assessed as reduction in cell... 25050880
HeLa IC50 = 12800.0 nM 4.89 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 25050880
NON-PROTEIN TARGET IC50 = 16400.0 nM 4.79 Antiproliferative activity against human RS4:11 cells assessed as reduction in c... 25050880
A549 IC50 = 22200.0 nM 4.65 Antiproliferative activity against human A549 cells assessed as reduction in cel... 25050880
HT-29 IC50 = 24900.0 nM 4.6 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 25050880
LoVo IC50 = 41800.0 nM 4.38 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 25050880
Tubulin IC50 = 45000.0 nM 4.35 Inhibition of bovine brain tubulin assessed as rate of assembly preincubated for... 25050880
IGROV-1 IC50 = 66300.0 nM 4.18 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 HeLa 30
25050880 10.1016/j.ejmech.2014.07.050 Jurkat 3
25050880 10.1016/j.ejmech.2014.07.050 Tubulin 3
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 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