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Compound Detail

CHEMBL3361006

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COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3cccnc3)c3c(c2OC)OCO3)CCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3361006
Phase Preclinical
Structure Type MOL
InChI Key MYDAZBIVTWPPBN-YADHBBJMSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

490.5
MW (Da)
3.94
ALogP
9
HBA
0
HBD
88.6
PSA (Ų)
0.49
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 C27H26N2O7
MW 490.51
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.94

Activity Summary

IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.05 5.05 8900.0 1
MCF7
CHEMBL387
 IC50 4.78 4.78 16600.0 1
A549
CHEMBL392
 IC50 4.5 4.5 31600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 8900.0 nM 5.05 Antiproliferative activity against human HeLa cells after 72 hrs by MTS assay 25453814
MCF7 IC50 = 16600.0 nM 4.78 Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay 25453814
A549 IC50 = 31600.0 nM 4.5 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 1
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