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Compound Detail

CHEMBL2375422

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CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1C(F)(F)F.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375422
Phase Preclinical
Structure Type MOL
InChI Key UETRRMNGGLFJSC-UHFFFAOYSA-N
Parent Compound CHEMBL3039848
Active Moiety CHEMBL3039848
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
4.26
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.43
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 C22H27ClF3NO3
MW 445.91
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

IC50 14 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.17 5.17 6780.0 2
K562
CHEMBL385
 IC50 5.06 5.06 8800.0 2
MCF7
CHEMBL387
 IC50 5.01 5.01 9700.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.79 4.76 16100.0 4
PC-3
CHEMBL390
 IC50 4.63 4.63 23300.0 2
PBMC
CHEMBL613107
 IC50 4.45 4.4 35500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 6780.0 nM 5.17 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 6780.0 nM 5.17 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 8799.95 nM 5.06 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 8800.0 nM 5.06 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 9699.96 nM 5.01 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 9700.0 nM 5.01 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 16100.15 nM 4.79 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 16100.0 nM 4.79 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 18599.87 nM 4.73 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 18600.0 nM 4.73 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
PC-3 IC50 = 23300.22 nM 4.63 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PC-3 IC50 = 23300.0 nM 4.63 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PBMC IC50 = 35500.0 nM 4.45 Cytotoxicity against PHA-stimulated human PBMC assessed as decrease in cell surv... 23501110
PBMC IC50 = 44400.0 nM 4.35 Cytotoxicity against human PBMC assessed as decrease in cell survival after 72 h... 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