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Compound Detail

CHEMBL3323247

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COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3ccc4ccccc4c3)c3c(c2OC)OCO3)CCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323247
Phase Preclinical
Structure Type MOL
InChI Key UAKMUIIQAAOXBE-SXOMAYOGSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
5.70
ALogP
8
HBA
0
HBD
75.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H29NO7
MW 539.58
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness 1.01

Activity Summary

IC50 9 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.08 4.795 8400.0 2
Jurkat
CHEMBL397
 IC50 4.7 4.7 20000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.63 4.63 23300.0 1
HeLa
CHEMBL399
 IC50 4.56 4.56 27400.0 1
A549
CHEMBL392
 IC50 4.32 4.32 48100.0 1
HT-29
CHEMBL384
 IC50 4.23 4.23 58500.0 1
LoVo
CHEMBL614721
 IC50 4.22 4.22 60300.0 1
IGROV-1
CHEMBL613984
 IC50 4.17 4.17 67000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 8400.0 nM 5.08 Antiproliferative activity against human SEM cells assessed as reduction in cell... 25050880
Jurkat IC50 = 20000.0 nM 4.7 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 25050880
CCRF-CEM IC50 = 23300.0 nM 4.63 Antiproliferative activity against human CEM cells assessed as reduction in cell... 25050880
HeLa IC50 = 27400.0 nM 4.56 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 25050880
NON-PROTEIN TARGET IC50 = 30800.0 nM 4.51 Antiproliferative activity against human RS4:11 cells assessed as reduction in c... 25050880
A549 IC50 = 48100.0 nM 4.32 Antiproliferative activity against human A549 cells assessed as reduction in cel... 25050880
HT-29 IC50 = 58500.0 nM 4.23 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 25050880
LoVo IC50 = 60300.0 nM 4.22 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 25050880
IGROV-1 IC50 = 67000.0 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 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 Jurkat 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