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Compound Detail

CHEMBL4520055

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O=C(COc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1)N[C@H]1CCOC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520055
Phase Preclinical
Structure Type MOL
InChI Key SQSFMLVFUDDONF-URPWPPKMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
2.30
ALogP
7
HBA
1
HBD
124.8
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O7
MW 410.38
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.38 4.38 41794.0 1
PC-3
CHEMBL390
 IC50 4.25 4.25 56250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 41794.0 nM 4.38 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 30553142
PC-3 IC50 = 56250.0 nM 4.25 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30553142

Literature References

PubMed DOI Target Context # Activities
30553142 10.1016/j.ejmech.2018.12.014 MGC-803 1
30553142 10.1016/j.ejmech.2018.12.014 MCF7 1
30553142 10.1016/j.ejmech.2018.12.014 DU-145 1
30553142 10.1016/j.ejmech.2018.12.014 PC-3 1

Data from ChEMBL 36 via Core Engine