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Compound Detail

CHEMBL2375425

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

Basic Information

ChEMBL ID CHEMBL2375425
Phase Preclinical
Structure Type MOL
InChI Key PTPGTYRCAONLPX-UHFFFAOYSA-N
Parent Compound CHEMBL3040245
Active Moiety CHEMBL3040245
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 -0.53

Activity Summary

IC50 14 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.17 4.93 6800.0 4
K562
CHEMBL385
 IC50 5.09 5.09 8099.9 2
HeLa
CHEMBL399
 IC50 5.05 5.05 8900.0 2
PC-3
CHEMBL390
 IC50 4.75 4.75 17999.9 2
MCF7
CHEMBL387
 IC50 4.63 4.63 23400.0 2
PBMC
CHEMBL613107
 IC50 4.3 4.29 49800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6800.02 nM 5.17 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 6800.0 nM 5.17 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
K562 IC50 = 8099.91 nM 5.09 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 8100.0 nM 5.09 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 8900.0 nM 5.05 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 8900.0 nM 5.05 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
PC-3 IC50 = 17999.9 nM 4.75 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PC-3 IC50 = 18000.0 nM 4.75 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
NON-PROTEIN TARGET IC50 = 20300.19 nM 4.69 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 20300.0 nM 4.69 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
MCF7 IC50 = 23400.22 nM 4.63 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 23400.0 nM 4.63 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
PBMC IC50 = 49800.0 nM 4.3 Cytotoxicity against PHA-stimulated human PBMC assessed as decrease in cell surv... 23501110
PBMC IC50 = 52400.0 nM 4.28 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