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Compound Detail

CHEMBL228473

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Oc1ccc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4ccc(O)cc4)c3)ccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228473
Phase Preclinical
Structure Type MOL
InChI Key NGMAISDAWPKCAY-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
5.07
ALogP
6
HBA
2
HBD
72.7
PSA (Ų)
0.40
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 C30H30N4O2
MW 478.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.51

Activity Summary

IC50 9 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-SB
CHEMBL614542
 IC50 4.92 4.92 12000.0 1
HepG2
CHEMBL395
 IC50 4.89 4.89 13000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.82 4.82 15000.0 1
DU-145
CHEMBL613508
 IC50 4.82 4.82 15000.0 1
WIL2-NS
CHEMBL612810
 IC50 4.75 4.75 18000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.72 4.72 19000.0 1
SK-MES-1
CHEMBL614923
 IC50 4.64 4.64 23000.0 1
MCF7
CHEMBL387
 IC50 4.6 4.6 25000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-SB IC50 = 12000.0 nM 4.92 Antiproliferative activity against human CCRF-SB cells by MTT assay 17254669
HepG2 IC50 = 13000.0 nM 4.89 Antiproliferative activity against human HepG2 cells by MTT assay 17254669
CCRF-CEM IC50 = 15000.0 nM 4.82 Antiproliferative activity against human CCRF-CEM cells by MTT assay 17254669
DU-145 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human DU145 cells by MTT assay 17254669
WIL2-NS IC50 = 18000.0 nM 4.75 Antiproliferative activity against human WIL-2NS cells by MTT assay 17254669
SK-MEL-28 IC50 = 19000.0 nM 4.72 Antiproliferative activity against human SK-MEL-28 cells by MTT assay 17254669
SK-MES-1 IC50 = 23000.0 nM 4.64 Antiproliferative activity against human SKMES1 cells by MTT assay 17254669
MCF7 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human MCF7 cells by MTT assay 17254669
NON-PROTEIN TARGET IC50 = 80000.0 nM 4.1 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