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Compound Detail

CHEMBL4471989

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O=C(COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1)N[C@H]1CCOC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471989
Phase Preclinical
Structure Type MOL
InChI Key GVGBKCMZQBDMLV-HKMNZKMDSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

399.8
MW (Da)
3.05
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.44
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 C21H18ClNO5
MW 399.83
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.86

Activity Summary

IC50 4 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.49 5.49 3240.0 1
PC-3
CHEMBL390
 IC50 5.34 5.34 4610.0 1
MCF7
CHEMBL387
 IC50 4.76 4.76 17430.0 1
MGC-803
CHEMBL3706566
 IC50 4.57 4.57 27070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 3240.0 nM 5.49 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 30553142
PC-3 IC50 = 4610.0 nM 5.34 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30553142
MCF7 IC50 = 17430.0 nM 4.76 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30553142
MGC-803 IC50 = 27070.0 nM 4.57 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 30553142

Literature References

PubMed DOI Target Context # Activities
30553142 10.1016/j.ejmech.2018.12.014 DU-145 23
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 PC-3 1

Data from ChEMBL 36 via Core Engine