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Compound Detail

CHEMBL4461023

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O=C(COc1ccc(C(=O)/C=C/c2ccccc2)cc1)N[C@H]1CCOC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461023
Phase Preclinical
Structure Type MOL
InChI Key OVOTULCDMPOMTB-QKIXSCASSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.39
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19NO5
MW 365.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.47

Activity Summary

IC50 2 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.32 4.32 48340.0 1
PC-3
CHEMBL390
 IC50 4.25 4.25 56770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 48340.0 nM 4.32 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 30553142
PC-3 IC50 = 56770.0 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