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Compound Detail

CHEMBL77101

DIETHYLHOMOSPERMINE
Phase I
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Phase I
CCNCCCCNCCCCNCCCCNCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77101
Name DIETHYLHOMOSPERMINE
Phase Phase I
Structure Type MOL
InChI Key QXOCYGPVDXDFLC-UHFFFAOYSA-N

Known Names

Diethylhomospermine N(1),n(14)-bis(ethyl)homospermine NSC-741423
3
Targets
15
Activities
2
Assay Types
1
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

286.5
MW (Da)
1.73
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C16H38N4
MW 286.51
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness -0.07

Indications

Diarrhea

Activity Summary

IC50 9 meas. best 7.3
Ki 6 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.3 6.9829 50.0 7
Jurkat
CHEMBL397
 IC50 6.7 6.7 200.0 1
Malme-3M
CHEMBL614021
 IC50 6.0 6.0 1000.0 1
L1210
CHEMBL386
 Ki 5.85 5.82 1400.0 5
Jurkat
CHEMBL397
 Ki 5.06 5.06 8800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 369.6 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 50.0 nM 7.3 Growth inhibitory activity of compound on L1210 cells after 96 hours 8691443
L1210 IC50 = 70.0 nM 7.16 In vitro inhibition of L1210 growth after 96 hours. 7932575
L1210 IC50 = 70.0 nM 7.16 Growth uM after 96 hours 10649978
L1210 IC50 = 70.0 nM 7.16 Inhibitory activity against growth of L1210 cells. 9748365
L1210 IC50 = 200.0 nM 6.7 In vitro inhibition of L1210 growth after 48 hours. 7932575
L1210 IC50 = 200.0 nM 6.7 Growth uM after 48 hours 10649978
Jurkat IC50 = 200.0 nM 6.7 Inhibitory activity against growth of JURKAT cells after 144h. 9748365
L1210 IC50 = 200.0 nM 6.7 Growth inhibitory activity of compound on L1210 cells after 48 hours 8691443
Malme-3M IC50 = 1000.0 nM 6.0 Antitumor activity against human MALME-3M cells 19534534
L1210 Ki = 1400.0 nM 5.85 Inhibition of radiolabeled spermidine uptake into L1210 cells in vitro. 7932575
L1210 Ki = 1400.0 nM 5.85 Ki was estimated by competitive inhibition of [3H]SPD transport by L1210 cells 10649978
L1210 Ki = 1400.0 nM 5.85 In vitro inhibition of uptake [3H]-spermidine in L1210 (murine leukemia) cells. 8691443
L1210 Ki = 1400.0 nM 5.85 In vitro inhibition of uptake [3H]-spermidine in L1210 (murine leukemia) cells. 8691443
L1210 Ki = 2000.0 nM 5.7 Activity of compound measured against L1210 cells 9748365
Jurkat Ki = 8800.0 nM 5.06 Competitive inhibition of [3H]SPD (spermidine) transport in JURKAT cells 9748365

Literature References

PubMed DOI Target Context # Activities
11170633 10.1021/jm000277+ Canis familiaris 40
10649978 10.1021/jm990375z L1210 12
9748365 10.1021/jm980390o Jurkat 8
9748365 10.1021/jm980390o L1210 7
7932575 10.1021/jm00047a004 L1210 7
8691443 10.1021/jm950827h ADMET 6
8691443 10.1021/jm950827h L1210 4
8978854 10.1021/jm960545x ADMET 4
11170633 10.1021/jm000277+ ADMET 2
7853334 10.1021/jm00003a004 Rattus norvegicus 2
11462979 10.1021/jm000309t DU-145 1
19534534 10.1021/jm900187v Malme-3M 1
11462979 10.1021/jm000309t DuPro 1
11462979 10.1021/jm000309t LNCaP 1
11141084 10.1021/jm000084m ADMET 1
10649978 10.1021/jm990375z Unchecked 1
10649978 10.1021/jm990375z S-adenosylmethionine decarboxylase proenzyme 1
10649978 10.1021/jm990375z Ornithine decarboxylase 1
7932575 10.1021/jm00047a004 Spermidine/spermine N(1)-acetyltransferase (SAT) 1
7932575 10.1021/jm00047a004 S-adenosylmethionine decarboxylase proenzyme 1 1

Data from ChEMBL 36 via Core Engine