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Compound Detail

CHEMBL421884

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NCCCCNCCCCNCc1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421884
Phase Preclinical
Structure Type MOL
InChI Key UNVARUKLODXTBJ-UHFFFAOYSA-N
8
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
4.19
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.36
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 C23H31N3
MW 349.52
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.18

Activity Summary

IC50 21 meas. best 6.82
Ki 2 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.82 6.472 150.0 5
Unchecked
CHEMBL612545
 IC50 6.35 6.35 450.0 1
CHO
CHEMBL613853
 IC50 6.35 6.0925 450.0 4
K562
CHEMBL385
 IC50 6.02 6.02 950.0 1
B16
CHEMBL381
 IC50 6.01 5.83 970.0 4
HeLa
CHEMBL399
 IC50 5.92 5.92 1190.0 1
Unchecked
CHEMBL612545
 Ki 5.76 5.755 1750.0 2
CHO-MG
CHEMBL614558
 IC50 5.15 4.5033 7100.0 3
ADMET
CHEMBL612558
 IC50 5.08 4.63 8300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 150.0 nM 6.82 In vitro cytotoxicity was determined against alpha-difluoromethylornithine treat... 12801231
L1210 IC50 = 300.0 nM 6.52 In vitro cytotoxicity against L1210 (murine leukemia) cells. 12801231
L1210 IC50 = 300.0 nM 6.52 Cytotoxicity against mouse L1210 cells 18163550
L1210 IC50 = 300.0 nM 6.52 Cytotoxicity against mouse L1210 cells after 48 hrs by trypan blue staining meth... 18363351
CHO IC50 = 450.0 nM 6.35 In vitro cytotoxicity against Chinese hamster ovary (CHO) cells. 12801231
Unchecked IC50 = 450.0 nM 6.35 Inhibition of PAT assessed as cytotoxicity against CHO cells 18163550
CHO IC50 = 450.0 nM 6.35 Cytotoxicity against CHO cells after 48 hrs by trypan blue staining method 18363351
K562 IC50 = 950.0 nM 6.02 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 18423800
B16 IC50 = 970.0 nM 6.01 Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay in presence of DF... 18539036
L1210 IC50 = 1040.0 nM 5.98 Cytotoxicity against mouse L1210 cells after 48 hrs by MTT assay 18539036
HeLa IC50 = 1190.0 nM 5.92 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 18539036
CHO IC50 = 1250.0 nM 5.9 Cytotoxicity against CHO cells after 48 hrs by MTT assay 18423800
B16 IC50 = 1400.0 nM 5.85 Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay 18423800
B16 IC50 = 1400.0 nM 5.85 Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay 18539036
CHO IC50 = 1700.0 nM 5.77 Cytotoxicity against CHO cells in absence of serum amine oxidase inhibitor amino... 18363351
Unchecked Ki = 1750.0 nM 5.76 Binding affinity to the mouse polyamine transporter on the L1210 cell surface 12801231
Unchecked Ki = 1800.0 nM 5.75 Inhibition of [14C]SPD uptake at polyamine transporter in mouse L1210 cells 18363351
B16 IC50 = 2460.0 nM 5.61 Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay in presence of SP... 18539036
CHO-MG IC50 = 7100.0 nM 5.15 Cytotoxicity against polyamine transporter deficient CHO-MG cells in absence of ... 18363351
ADMET IC50 = 8300.0 nM 5.08 Cytotoxicity against mouse Mel-A cells after 48 hrs by MTT assay 18423800

Literature References

PubMed DOI Target Context # Activities
18539036 10.1016/j.bmc.2008.05.035 Mus musculus 8
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
18163550 10.1021/jm701198s ADMET 3
18163550 10.1021/jm701198s Unchecked 3
18539036 10.1016/j.bmc.2008.05.035 Unchecked 3
12801231 10.1021/jm020598g L1210 3
18363351 10.1021/jm701341k CHO 2
18423800 10.1016/j.ejmech.2008.02.044 K562 1
12801231 10.1021/jm020598g Unchecked 1
12801231 10.1021/jm020598g CHO-MG 1
18539036 10.1016/j.bmc.2008.05.035 Ornithine decarboxylase 1
12801231 10.1021/jm020598g CHO 1
18423800 10.1016/j.ejmech.2008.02.044 ADMET 1
18423800 10.1016/j.ejmech.2008.02.044 B16 1
18423800 10.1016/j.ejmech.2008.02.044 CHO 1
12801231 10.1021/jm020598g NON-PROTEIN TARGET 1
18363351 10.1021/jm701341k Unchecked 1
18363351 10.1021/jm701341k L1210 1

Data from ChEMBL 36 via Core Engine