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Compound Detail

CHEMBL263093

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CC(=O)Nc1ccc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4ccc(NC(C)=O)cc4)c3)ccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL263093
Phase Preclinical
Structure Type MOL
InChI Key SKLPWWJIGOTWAF-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

560.7
MW (Da)
5.58
ALogP
6
HBA
2
HBD
90.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H36N6O2
MW 560.70
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.84

Activity Summary

IC50 9 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 IC50 4.75 4.75 18000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.72 4.72 19000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.7 4.7 20000.0 1
SK-MES-1
CHEMBL614923
 IC50 4.66 4.66 22000.0 1
CCRF-SB
CHEMBL614542
 IC50 4.6 4.6 25000.0 1
HepG2
CHEMBL395
 IC50 4.52 4.52 30000.0 1
WIL2-NS
CHEMBL612810
 IC50 4.52 4.52 30000.0 1
DU-145
CHEMBL613508
 IC50 4.38 4.38 42000.0 1
MCF7
CHEMBL387
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human MT4 cells by MTT assay 17254669
CCRF-CEM IC50 = 19000.0 nM 4.72 Antiproliferative activity against human CCRF-CEM cells by MTT assay 17254669
SK-MEL-28 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human SK-MEL-28 cells by MTT assay 17254669
SK-MES-1 IC50 = 22000.0 nM 4.66 Antiproliferative activity against human SKMES1 cells by MTT assay 17254669
CCRF-SB IC50 = 25000.0 nM 4.6 Antiproliferative activity against human CCRF-SB cells by MTT assay 17254669
WIL2-NS IC50 = 30000.0 nM 4.52 Antiproliferative activity against human WIL-2NS cells by MTT assay 17254669
HepG2 IC50 = 30000.0 nM 4.52 Antiproliferative activity against human HepG2 cells by MTT assay 17254669
DU-145 IC50 = 42000.0 nM 4.38 Antiproliferative activity against human DU145 cells by MTT assay 17254669
MCF7 IC50 = 43000.0 nM 4.37 Antiproliferative activity against human MCF7 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