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Compound Detail

CHEMBL3360490

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CCOC(=O)c1ccc(-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 CHEMBL3360490
Phase Preclinical
Structure Type MOL
InChI Key HCTPQDSLDNLGCJ-RPBOFIJWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

561.6
MW (Da)
4.73
ALogP
10
HBA
0
HBD
102.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31NO9
MW 561.59
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.91

Activity Summary

IC50 3 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.67 4.67 21200.0 1
MCF7
CHEMBL387
 IC50 4.39 4.39 40700.0 1
A549
CHEMBL392
 IC50 4.28 4.28 53100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 21200.0 nM 4.67 Antiproliferative activity against human HeLa cells after 72 hrs by MTS assay 25453814
MCF7 IC50 = 40700.0 nM 4.39 Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay 25453814
A549 IC50 = 53100.0 nM 4.28 Antiproliferative activity against human A549 cells after 72 hrs by MTS assay 25453814

Literature References

PubMed DOI Target Context # Activities
25453814 10.1016/j.bmcl.2014.10.046 MCF7 3
25453814 10.1016/j.bmcl.2014.10.046 A549 1
25453814 10.1016/j.bmcl.2014.10.046 HeLa 1

Data from ChEMBL 36 via Core Engine