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Compound Detail

CHEMBL228327

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c1ccc(-c2cccc(CN3CC4CCC(C3)N4Cc3cccc(-c4ccccc4)c3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228327
Phase Preclinical
Structure Type MOL
InChI Key UQKBTCGRCAKCIO-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
6.87
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32N2
MW 444.62
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.60

Activity Summary

IC50 9 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-SB
CHEMBL614542
 IC50 5.0 5.0 10000.0 1
SK-MES-1
CHEMBL614923
 IC50 5.0 5.0 10000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.92 4.92 12000.0 1
WIL2-NS
CHEMBL612810
 IC50 4.92 4.92 12000.0 1
DU-145
CHEMBL613508
 IC50 4.85 4.85 14000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.82 4.82 15000.0 1
MCF7
CHEMBL387
 IC50 4.6 4.6 25000.0 1
HepG2
CHEMBL395
 IC50 4.42 4.42 38000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-SB IC50 = 10000.0 nM 5.0 Antiproliferative activity against human CCRF-SB cells by MTT assay 17254669
SK-MES-1 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human SKMES1 cells by MTT assay 17254669
CCRF-CEM IC50 = 12000.0 nM 4.92 Antiproliferative activity against human CCRF-CEM cells by MTT assay 17254669
WIL2-NS IC50 = 12000.0 nM 4.92 Antiproliferative activity against human WIL-2NS cells by MTT assay 17254669
DU-145 IC50 = 14000.0 nM 4.85 Antiproliferative activity against human DU145 cells by MTT assay 17254669
SK-MEL-28 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human SK-MEL-28 cells by MTT assay 17254669
MCF7 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human MCF7 cells by MTT assay 17254669
HepG2 IC50 = 38000.0 nM 4.42 Antiproliferative activity against human HepG2 cells by MTT assay 17254669
NON-PROTEIN TARGET IC50 = 41000.0 nM 4.39 Antiproliferative activity against human CRL7065 cells by MTT assay 17254669

Literature References

PubMed DOI Target Context # Activities
17254669 10.1016/j.ejmech.2006.11.013 MT4 1
17254669 10.1016/j.ejmech.2006.11.013 CCRF-CEM 1
17254669 10.1016/j.ejmech.2006.11.013 WIL2-NS 1
17254669 10.1016/j.ejmech.2006.11.013 CCRF-SB 1
17254669 10.1016/j.ejmech.2006.11.013 NON-PROTEIN TARGET 1
17254669 10.1016/j.ejmech.2006.11.013 SK-MEL-28 1
17254669 10.1016/j.ejmech.2006.11.013 MCF7 1
17254669 10.1016/j.ejmech.2006.11.013 SK-MES-1 1
17254669 10.1016/j.ejmech.2006.11.013 HepG2 1
17254669 10.1016/j.ejmech.2006.11.013 DU-145 1

Data from ChEMBL 36 via Core Engine