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Compound Detail

CHEMBL3323242

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COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3ccccc3)c3c(c2OC)OCO3)CCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323242
Phase Preclinical
Structure Type MOL
InChI Key AQPMWHZCQXTYCJ-PKTZIBPZSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

489.5
MW (Da)
4.55
ALogP
8
HBA
0
HBD
75.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO7
MW 489.52
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 1.11

Activity Summary

IC50 10 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.62 5.56 2400.0 2
CCRF-CEM
CHEMBL382
 IC50 5.28 5.28 5200.0 1
Jurkat
CHEMBL397
 IC50 5.27 5.27 5400.0 1
HeLa
CHEMBL399
 IC50 5.13 5.13 7400.0 1
HT-29
CHEMBL384
 IC50 4.44 4.44 36500.0 1
LoVo
CHEMBL614721
 IC50 4.37 4.37 42800.0 1
A549
CHEMBL392
 IC50 4.26 4.26 55300.0 1
PBL
CHEMBL614233
 IC50 4.26 4.26 54900.0 1
IGROV-1
CHEMBL613984
 IC50 4.17 4.17 68100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2400.0 nM 5.62 Antiproliferative activity against human RS4:11 cells assessed as reduction in c... 25050880
NON-PROTEIN TARGET IC50 = 3200.0 nM 5.5 Antiproliferative activity against human SEM cells assessed as reduction in cell... 25050880
CCRF-CEM IC50 = 5200.0 nM 5.28 Antiproliferative activity against human CEM cells assessed as reduction in cell... 25050880
Jurkat IC50 = 5400.0 nM 5.27 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 25050880
HeLa IC50 = 7400.0 nM 5.13 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 25050880
HT-29 IC50 = 36500.0 nM 4.44 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 25050880
LoVo IC50 = 42800.0 nM 4.37 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 25050880
A549 IC50 = 55300.0 nM 4.26 Antiproliferative activity against human A549 cells assessed as reduction in cel... 25050880
PBL IC50 = 54900.0 nM 4.26 Cytotoxicity against PHA-stimulated human PBLs assessed as reduction in cell gro... 25050880
IGROV-1 IC50 = 68100.0 nM 4.17 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 27
25050880 10.1016/j.ejmech.2014.07.050 Tubulin 4
25050880 10.1016/j.ejmech.2014.07.050 Jurkat 3
25050880 10.1016/j.ejmech.2014.07.050 NON-PROTEIN TARGET 2
25050880 10.1016/j.ejmech.2014.07.050 PBL 2
25453814 10.1016/j.bmcl.2014.10.046 MCF7 1
25453814 10.1016/j.bmcl.2014.10.046 A549 1
25453814 10.1016/j.bmcl.2014.10.046 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