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Compound Detail

CHEMBL2375426

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CCCNCC(O)COc1ccccc1C(=O)CCc1ccc(C)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375426
Phase Preclinical
Structure Type MOL
InChI Key ICNLKTIHVHTZTA-UHFFFAOYSA-N
Parent Compound CHEMBL3040373
Active Moiety CHEMBL3040373
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
3.55
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 C22H30ClNO3
MW 391.94
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.48

Activity Summary

IC50 14 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.9 4.79 12699.9 4
K562
CHEMBL385
 IC50 4.83 4.83 14700.0 2
HeLa
CHEMBL399
 IC50 4.66 4.66 21700.0 2
PC-3
CHEMBL390
 IC50 4.61 4.61 24700.0 2
MCF7
CHEMBL387
 IC50 4.5 4.5 31700.0 2
PBMC
CHEMBL613107
 IC50 4.38 4.345 41400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 12699.89 nM 4.9 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 12700.0 nM 4.9 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
K562 IC50 = 14700.09 nM 4.83 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 14700.0 nM 4.83 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 20799.84 nM 4.68 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 20800.0 nM 4.68 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
HeLa IC50 = 21700.01 nM 4.66 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 21700.0 nM 4.66 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
PC-3 IC50 = 24700.17 nM 4.61 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PC-3 IC50 = 24700.0 nM 4.61 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
MCF7 IC50 = 31700.05 nM 4.5 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 31700.0 nM 4.5 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
PBMC IC50 = 41400.0 nM 4.38 Cytotoxicity against PHA-stimulated human PBMC assessed as decrease in cell surv... 23501110
PBMC IC50 = 48700.0 nM 4.31 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