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Compound Detail

CHEMBL3360491

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COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3cccc(NC(C)=O)c3)c3c(c2OC)OCO3)CCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360491
Phase Preclinical
Structure Type MOL
InChI Key BSWCTSLQKMEDDP-RPBOFIJWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

546.6
MW (Da)
4.51
ALogP
9
HBA
1
HBD
104.8
PSA (Ų)
0.45
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 C30H30N2O8
MW 546.58
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.66

Activity Summary

IC50 3 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.04 5.04 9200.0 1
MCF7
CHEMBL387
 IC50 4.75 4.75 17800.0 1
A549
CHEMBL392
 IC50 4.49 4.49 32600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 9200.0 nM 5.04 Antiproliferative activity against human HeLa cells after 72 hrs by MTS assay 25453814
MCF7 IC50 = 17800.0 nM 4.75 Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay 25453814
A549 IC50 = 32600.0 nM 4.49 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