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Compound Detail

CHEMBL3323246

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COc1ccc(-c2c3c(c(OC)c4c2OCO4)[C@H]([C@H]2OC(=O)c4c2ccc(OC)c4OC)N(C)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323246
Phase Preclinical
Structure Type MOL
InChI Key JVROIIDKCBXIGB-RPWUZVMVSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
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 1.05

Activity Summary

IC50 8 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 4.95 4.95 11300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.9 4.86 12600.0 2
HeLa
CHEMBL399
 IC50 4.81 4.81 15600.0 1
CCRF-CEM
CHEMBL382
 IC50 4.59 4.59 25800.0 1
LoVo
CHEMBL614721
 IC50 4.54 4.54 28800.0 1
HT-29
CHEMBL384
 IC50 4.32 4.32 47800.0 1
IGROV-1
CHEMBL613984
 IC50 4.25 4.25 55600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 11300.0 nM 4.95 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 25050880
NON-PROTEIN TARGET IC50 = 12600.0 nM 4.9 Antiproliferative activity against human RS4:11 cells assessed as reduction in c... 25050880
NON-PROTEIN TARGET IC50 = 15100.0 nM 4.82 Antiproliferative activity against human SEM cells assessed as reduction in cell... 25050880
HeLa IC50 = 15600.0 nM 4.81 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 25050880
CCRF-CEM IC50 = 25800.0 nM 4.59 Antiproliferative activity against human CEM cells assessed as reduction in cell... 25050880
LoVo IC50 = 28800.0 nM 4.54 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 25050880
HT-29 IC50 = 47800.0 nM 4.32 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 25050880
IGROV-1 IC50 = 55600.0 nM 4.25 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