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Compound Detail

CHEMBL82888

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CCNCCCNCCCCNCCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82888
Phase Preclinical
Structure Type MOL
InChI Key GMPAHNFBSGCUHV-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

230.4
MW (Da)
0.29
ALogP
4
HBA
4
HBD
62.1
PSA (Ų)
0.34
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 C12H30N4
MW 230.40
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.06

Activity Summary

IC50 5 meas. best 6.48
Ki 4 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.48 4.992 330.0 5
L1210
CHEMBL386
 Ki 5.77 5.77 1700.0 2
Unchecked
CHEMBL612545
 Ki 5.77 5.77 1700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 330.0 nM 6.48 In vitro inhibition of L1210 growth after 96 hours. 7932575
L1210 IC50 = 330.0 nM 6.48 Compound was tested for the growth inhibition of L1210 cell at a duration of 96 ... 14640556
L1210 Ki = 1700.0 nM 5.77 Inhibition of radiolabeled spermidine uptake into L1210 cells in vitro. 7932575
Unchecked Ki = 1700.0 nM 5.77 Binding affinity to the mouse polyamine transporter on the L1210 cell surface 12801231
Unchecked Ki = 1700.0 nM 5.77 Compound was tested for the inhibition of spermidine transporter by using [3H]SP... 14640556
L1210 Ki = 1700.0 nM 5.77 In vitro inhibition of uptake [3H]-spermidine in L1210 (murine leukemia) cells. 8691443
L1210 IC50 = 99000.0 nM 4.0 In vitro inhibition of L1210 growth after 48 hours. 7932575
L1210 IC50 = 99000.0 nM 4.0 In vitro cytotoxicity against L1210 (murine leukemia) cells. 12801231
L1210 IC50 = 99000.0 nM 4.0 Compound was tested for the growth inhibition of L1210 cell at a duration of 48 ... 14640556

Literature References

PubMed DOI Target Context # Activities
7932575 10.1021/jm00047a004 L1210 11
14640556 10.1021/jm0302694 L1210 5
12801231 10.1021/jm020598g L1210 2
7932575 10.1021/jm00047a004 Ornithine decarboxylase 1
7932575 10.1021/jm00047a004 S-adenosylmethionine decarboxylase proenzyme 1 1
7932575 10.1021/jm00047a004 Spermidine/spermine N(1)-acetyltransferase (SAT) 1
12801231 10.1021/jm020598g NON-PROTEIN TARGET 1
12801231 10.1021/jm020598g Unchecked 1
14640556 10.1021/jm0302694 Unchecked 1
14640556 10.1021/jm0302694 Ornithine decarboxylase 1
14640556 10.1021/jm0302694 S-adenosylmethionine decarboxylase proenzyme 1 1
14640556 10.1021/jm0302694 Diamine acetyltransferase 1 1
8691443 10.1021/jm950827h L1210 1
9397169 10.1021/jm960787x NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine