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Compound Detail

CHEMBL540336

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Cl.NCCCCNCCCCNCc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540336
Phase Preclinical
Structure Type MOL
InChI Key TZOXRYSQPOKSOK-UHFFFAOYSA-N
Parent Compound CHEMBL1188199
Active Moiety CHEMBL1188199
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

299.5
MW (Da)
3.04
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.56
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 C19H30ClN3
MW 335.92
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.36

Activity Summary

IC50 9 meas. best 6.37
Ki 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.37 6.086 430.0 5
CHO
CHEMBL613853
 IC50 6.22 6.22 600.0 1
CHO-MG
CHEMBL614558
 IC50 6.22 6.22 600.0 1
HeLa
CHEMBL399
 IC50 5.86 5.86 1380.0 1
B16
CHEMBL381
 IC50 5.63 5.63 2330.0 1
Unchecked
CHEMBL612545
 Ki 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 430.0 nM 6.37 Cytotoxicity in DFMO treated L1210 cell lines 14613316
L1210 IC50 = 430.0 nM 6.37 Cytotoxicity against mouse L1210 cells in presence of ODC inhibitor difluorometh... 18281932
L1210 IC50 = 500.0 nM 6.3 Cytotoxicity in L1210 cell lines 14613316
L1210 IC50 = 500.0 nM 6.3 Cytotoxicity against mouse L1210 cells after 48 hrs 18281932
CHO-MG IC50 = 600.0 nM 6.22 Cytotoxicity in CHO-MG cell lines 14613316
CHO IC50 = 600.0 nM 6.22 Cytotoxicity against PAT active CHO cells after 48 hrs 18281932
HeLa IC50 = 1380.0 nM 5.86 Cytotoxicity against human HeLa cells by MTT assay 17574415
B16 IC50 = 2330.0 nM 5.63 Cytotoxicity against mouse B16 cells by MTT assay 17574415
Unchecked Ki = 3800.0 nM 5.42 Inhibition of [3H]spermidine uptake at PAT in mouse L1210 cells 18281932
L1210 IC50 = 8040.0 nM 5.09 Cytotoxicity against mouse L1210 cells by MTT assay 17574415

Literature References

PubMed DOI Target Context # Activities
14613316 10.1021/jm030223a Unchecked 3
18281932 10.1021/jm070794t L1210 3
14613316 10.1021/jm030223a L1210 2
17574415 10.1016/j.bmcl.2007.06.009 L1210 2
17574415 10.1016/j.bmcl.2007.06.009 B16 2
14613316 10.1021/jm030223a CHO 1
14613316 10.1021/jm030223a CHO-MG 1
17574415 10.1016/j.bmcl.2007.06.009 HeLa 1
18281932 10.1021/jm070794t Unchecked 1
18281932 10.1021/jm070794t CHO-MG 1
18281932 10.1021/jm070794t CHO 1
18281932 10.1021/jm070794t ADMET 1

Data from ChEMBL 36 via Core Engine