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Compound Detail

CHEMBL4789261

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COC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789261
Phase Preclinical
Structure Type MOL
InChI Key AZKQCBWHULBTMA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.86
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22FNO5
MW 375.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.85 5.85 1400.0 1
PANC-1
CHEMBL614139
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human DU145 cells incubated for 72 hrs by WST... 32432867
PANC-1 IC50 = 7000.0 nM 5.16 Antiproliferative activity against human PANC1 cells incubated for 72 hrs by WST... 32432867

Literature References

PubMed DOI Target Context # Activities
32432867 10.1021/acs.jmedchem.0c00222 DU-145 1
32432867 10.1021/acs.jmedchem.0c00222 PANC-1 1

Data from ChEMBL 36 via Core Engine