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Compound Detail

CHEMBL2375423

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CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1F.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375423
Phase Preclinical
Structure Type MOL
InChI Key JULZJLPZCIGVCJ-UHFFFAOYSA-N
Parent Compound CHEMBL3040147
Active Moiety CHEMBL3040147
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.38
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27ClFNO3
MW 395.90
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.85

Activity Summary

IC50 14 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.79 4.79 16419.9 2
MCF7
CHEMBL387
 IC50 4.73 4.73 18499.9 2
K562
CHEMBL385
 IC50 4.42 4.42 37600.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.42 4.28 38199.7 4
PC-3
CHEMBL390
 IC50 4.33 4.33 46400.0 2
PBMC
CHEMBL613107
 IC50 4.32 4.32 47500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 16419.88 nM 4.79 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 16420.0 nM 4.79 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 18499.93 nM 4.73 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 18500.0 nM 4.73 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 37600.19 nM 4.42 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 38199.7 nM 4.42 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
K562 IC50 = 37600.0 nM 4.42 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 38200.0 nM 4.42 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
PC-3 IC50 = 46400.22 nM 4.33 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PC-3 IC50 = 46400.0 nM 4.33 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PBMC IC50 = 48100.0 nM 4.32 Cytotoxicity against PHA-stimulated human PBMC assessed as decrease in cell surv... 23501110
PBMC IC50 = 47500.0 nM 4.32 Cytotoxicity against human PBMC assessed as decrease in cell survival after 72 h... 23501110
NON-PROTEIN TARGET IC50 = 72200.47 nM 4.14 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 72200.0 nM 4.14 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110

Literature References

PubMed DOI Target Context # Activities
23501110 10.1016/j.ejmech.2013.02.013 NON-PROTEIN TARGET 6
23501110 10.1016/j.ejmech.2013.02.013 PC-3 5
23501110 10.1016/j.ejmech.2013.02.013 MCF7 5
23501110 10.1016/j.ejmech.2013.02.013 K562 5
23501110 10.1016/j.ejmech.2013.02.013 HeLa 5
23501110 10.1016/j.ejmech.2013.02.013 Unchecked 4
23501110 10.1016/j.ejmech.2013.02.013 PBMC 2

Data from ChEMBL 36 via Core Engine