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Compound Detail

CHEMBL2375427

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CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375427
Phase Preclinical
Structure Type MOL
InChI Key KAEOMPJVWLUBJP-UHFFFAOYSA-N
Parent Compound CHEMBL3039853
Active Moiety CHEMBL3039853
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

375.9
MW (Da)
3.89
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.46
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 C21H27Cl2NO3
MW 412.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.77

Activity Summary

IC50 14 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.52 5.52 3000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.31 5.13 4900.0 4
K562
CHEMBL385
 IC50 5.22 5.22 6000.0 2
PC-3
CHEMBL390
 IC50 4.9 4.9 12600.0 2
MCF7
CHEMBL387
 IC50 4.7 4.7 20199.9 2
PBMC
CHEMBL613107
 IC50 4.28 4.25 52900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 2999.99 nM 5.52 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 3000.0 nM 5.52 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 4900.04 nM 5.31 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 4900.0 nM 5.31 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
K562 IC50 = 5999.98 nM 5.22 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 6000.0 nM 5.22 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 11200.05 nM 4.95 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 11200.0 nM 4.95 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
PC-3 IC50 = 12599.98 nM 4.9 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PC-3 IC50 = 12600.0 nM 4.9 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
MCF7 IC50 = 20199.94 nM 4.7 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 20200.0 nM 4.7 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
PBMC IC50 = 52900.0 nM 4.28 Cytotoxicity against PHA-stimulated human PBMC assessed as decrease in cell surv... 23501110
PBMC IC50 = 59500.0 nM 4.22 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
23501110 10.1016/j.ejmech.2013.02.013 Aorta 1

Data from ChEMBL 36 via Core Engine