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Compound Detail

CHEMBL260932

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CCNCCCCNCCCCNCc1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260932
Phase Preclinical
Structure Type MOL
InChI Key QZDQDSKRTXBGGT-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

377.6
MW (Da)
4.84
ALogP
3
HBA
3
HBD
36.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3
MW 377.58
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.27

Activity Summary

IC50 10 meas. best 6.0
Ki 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.0 5.885 1010.0 2
HeLa
CHEMBL399
 IC50 5.65 5.65 2260.0 1
B16
CHEMBL381
 IC50 5.57 5.1967 2690.0 3
Unchecked
CHEMBL612545
 Ki 5.46 5.46 3500.0 1
CHO
CHEMBL613853
 IC50 5.01 4.945 9800.0 2
CHO-MG
CHEMBL614558
 IC50 4.29 4.265 51200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1010.0 nM 6.0 Cytotoxicity against mouse L1210 cells after 48 hrs by trypan blue staining meth... 18363351
L1210 IC50 = 1710.0 nM 5.77 Cytotoxicity against mouse L1210 cells after 48 hrs by MTT assay 18539036
HeLa IC50 = 2260.0 nM 5.65 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 18539036
B16 IC50 = 2690.0 nM 5.57 Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay in presence of DF... 18539036
Unchecked Ki = 3500.0 nM 5.46 Inhibition of [14C]SPD uptake at polyamine transporter in mouse L1210 cells 18363351
B16 IC50 = 5080.0 nM 5.29 Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay 18539036
CHO IC50 = 9800.0 nM 5.01 Cytotoxicity against CHO cells after 48 hrs by trypan blue staining method 18363351
CHO IC50 = 13200.0 nM 4.88 Cytotoxicity against CHO cells in absence of serum amine oxidase inhibitor amino... 18363351
B16 IC50 = 18680.0 nM 4.73 Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay in presence of SP... 18539036
CHO-MG IC50 = 51200.0 nM 4.29 Cytotoxicity against polyamine transporter deficient CHO-MG cells in absence of ... 18363351
CHO-MG IC50 = 57900.0 nM 4.24 Cytotoxicity against polyamine transporter deficient CHO-MG cells after 48 hrs b... 18363351

Literature References

PubMed DOI Target Context # Activities
18539036 10.1016/j.bmc.2008.05.035 Mus musculus 7
18539036 10.1016/j.bmc.2008.05.035 B16 5
18363351 10.1021/jm701341k CHO-MG 4
18539036 10.1016/j.bmc.2008.05.035 NON-PROTEIN TARGET 4
18539036 10.1016/j.bmc.2008.05.035 Unchecked 3
18363351 10.1021/jm701341k CHO 2
18363351 10.1021/jm701341k L1210 1
18363351 10.1021/jm701341k Unchecked 1
18539036 10.1016/j.bmc.2008.05.035 HeLa 1
18539036 10.1016/j.bmc.2008.05.035 L1210 1
18539036 10.1016/j.bmc.2008.05.035 Ornithine decarboxylase 1
18539036 10.1016/j.bmc.2008.05.035 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine