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Compound Detail

CHEMBL18794

BIS(ETHYL)SPERMINE
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CCNCCCNCCCCNCCCNCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18794
Name BIS(ETHYL)SPERMINE
Phase Preclinical
Structure Type MOL
InChI Key PGMIWVSHZMWSSI-UHFFFAOYSA-N
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

258.4
MW (Da)
0.95
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H34N4
MW 258.45
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.10

Activity Summary

IC50 15 meas. best 7.0
Ki 5 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.0 5.871 100.0 10
HL-60
CHEMBL383
 IC50 6.52 5.76 300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 6.3 500.0 1
L1210
CHEMBL386
 Ki 5.8 5.8 1600.0 5
NCI-H157
CHEMBL614783
 IC50 5.54 5.54 2900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 100.0 nM 7.0 Tested for inhibition of L1210 cell growth by the compound after 96 hr 3373487
L1210 IC50 = 180.0 nM 6.75 In vitro inhibition of L1210 growth after 96 hours. 7932575
L1210 IC50 = 200.0 nM 6.7 Inhibitory concentration against L1210 cells on 96h incubation. 7608892
L1210 IC50 = 200.0 nM 6.7 Inhibitory activity against L1210 cell growth for 96h 15857111
L1210 IC50 = 200.0 nM 6.7 Inhibitory concentration against growth of murine L1210 cells at 96 hours 15943485
HL-60 IC50 = 300.0 nM 6.52 Inhibitory concentration against growth of cultured HL-60 cells at 144 hrs. 3373487
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Inhibitory concentration against growth of cultured duadi cells at 144 hrs. 3373487
L1210 IC50 = 500.0 nM 6.3 Antitumor activity against mouse L1210 cells 19534534
L1210 Ki = 1600.0 nM 5.8 Ability to compete with [3H]SPD for the polyamine transport apparatus in L1210 c... 15943485
L1210 Ki = 1600.0 nM 5.8 Ability to inhibit [3H]SPD transport by L1210 cells 15857111
L1210 Ki = 1600.0 nM 5.8 In vitro inhibition of uptake [3H]-spermidine in L1210 (murine leukemia) cells. 8691443
L1210 Ki = 1600.0 nM 5.8 Concentration inhibiting radiolabeled spermidine transport in L1210 cells. 7608892
L1210 Ki = 1600.0 nM 5.8 Inhibition of radiolabeled spermidine uptake into L1210 cells in vitro. 7932575
NCI-H157 IC50 = 2900.0 nM 5.54 Compound was evaluated for inhibitory activity against H157 non-small cell lung ... -
NCI-H157 IC50 = 2900.0 nM 5.54 In Vitro Activity of Compound Against H157 non-small-cell lung tumor line (non-S... 11141084
HL-60 IC50 = 10000.0 nM 5.0 Inhibitory concentration against growth of cultured HL-60 cells at 72 hrs. 3373487
L1210 IC50 = 10000.0 nM 5.0 Tested for inhibition of L1210 cell growth by the compound after 48 hr 3373487
L1210 IC50 = 30000.0 nM 4.52 Inhibitory activity against L1210 cell growth for 48 hr 15857111
L1210 IC50 = 30000.0 nM 4.52 Inhibitory concentration against growth of murine L1210 cells at 48 hours 15943485
L1210 IC50 = 30000.0 nM 4.52 In vitro inhibition of L1210 growth after 48 hours. 7932575

Literature References

PubMed DOI Target Context # Activities
11170633 10.1021/jm000277+ Canis familiaris 64
11170633 10.1021/jm000277+ Rattus norvegicus 20
3373487 10.1021/jm00401a019 Mus musculus 17
7932575 10.1021/jm00047a004 L1210 11
11141084 10.1021/jm000084m NCI-H157 9
3373487 10.1021/jm00401a019 Unchecked 8
15857111 10.1021/jm050024m L1210 7
7608892 10.1021/jm00013a003 L1210 6
3373487 10.1021/jm00401a019 L1210 6
11141084 10.1021/jm000084m NCH82 5
15943485 10.1021/jm048974f L1210 5
8978854 10.1021/jm960545x ADMET 4
3373487 10.1021/jm00401a019 NON-PROTEIN TARGET 2
3373487 10.1021/jm00401a019 HL-60 2
9154970 10.1021/jm960849j ADMET 2
7853334 10.1021/jm00003a004 Rattus norvegicus 2
11170633 10.1021/jm000277+ ADMET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
7608892 10.1021/jm00013a003 Spermidine/spermine N(1)-acetyltransferase (SAT) 1
7932575 10.1021/jm00047a004 Spermidine/spermine N(1)-acetyltransferase (SAT) 1

Data from ChEMBL 36 via Core Engine