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Compound Detail

CHEMBL397797

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COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397797
Phase Preclinical
Structure Type MOL
InChI Key XAIAKMBCOOFTCW-RMKNXTFCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.25
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26FNO4
MW 399.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.28

Activity Summary

IC50 3 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.19 5.19 6400.0 1
HCT-116
CHEMBL394
 IC50 5.07 5.07 8600.0 1
ADMET
CHEMBL612558
 IC50 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 6400.0 nM 5.19 Antiproliferative activity against human MCF7 cells 17804245
HCT-116 IC50 = 8600.0 nM 5.07 Antiproliferative activity against human HCT116 cells 17804245
ADMET IC50 = 8900.0 nM 5.05 Antiproliferative activity against human CCL186 cells 17804245

Literature References

PubMed DOI Target Context # Activities
17804245 10.1016/j.bmc.2007.07.042 MCF7 2
17804245 10.1016/j.bmc.2007.07.042 HCT-116 2
17804245 10.1016/j.bmc.2007.07.042 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Staphylococcus aureus 1
18031869 10.1016/j.ejmech.2007.10.007 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Escherichia coli 1

Data from ChEMBL 36 via Core Engine