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Compound Detail

CHEMBL540552

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Cl.NCCCCNCCCCNCc1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540552
Phase Preclinical
Structure Type MOL
InChI Key YVHSLWHZJGYLMF-UHFFFAOYSA-N
Parent Compound CHEMBL421884
Active Moiety CHEMBL421884
7
Targets
31
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 C23H32ClN3
MW 385.98
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.18

Activity Summary

IC50 29 meas. best 7.05
Ki 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.05 6.4033 90.0 9
Unchecked
CHEMBL612545
 IC50 6.57 5.7675 270.0 4
B16
CHEMBL381
 IC50 6.51 5.995 310.0 4
CHO
CHEMBL613853
 IC50 6.35 5.6267 450.0 3
CHO-MG
CHEMBL614558
 IC50 6.35 5.2633 450.0 6
ADMET
CHEMBL612558
 IC50 6.08 6.08 830.0 1
HeLa
CHEMBL399
 IC50 5.96 5.96 1090.0 2
Unchecked
CHEMBL612545
 Ki 5.75 5.75 1800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 90.0 nM 7.05 Cytotoxicity against mouse L1210 cells in presence of ODC inhibitor difluorometh... 18281932
L1210 IC50 = 150.0 nM 6.82 Cytotoxicity in DFMO treated L1210 cell lines 14613316
L1210 IC50 = 150.0 nM 6.82 Cytotoxicity was determined against alpha-difluoromethylornithine (DFMO) treated... 12801230
Unchecked IC50 = 270.0 nM 6.57 Induction of polyamine transport system-mediated compound uptake in human MALME-... 23841465
L1210 IC50 = 300.0 nM 6.52 Cytotoxicity in L1210 cell lines 14613316
L1210 IC50 = 300.0 nM 6.52 In vitro cytotoxicity against L1210 (murine leukemia) cells. 12801230
L1210 IC50 = 300.0 nM 6.52 Cytotoxicity against mouse L1210 cells after 48 hrs 18281932
B16 IC50 = 310.0 nM 6.51 Cytotoxicity against mouse B16 cells by MTT assay 17574415
Unchecked IC50 = 320.0 nM 6.5 Induction of polyamine transport system-mediated compound uptake in CHO cells af... 23841465
CHO-MG IC50 = 450.0 nM 6.35 Cytotoxicity in CHO-MG cell lines 14613316
CHO IC50 = 450.0 nM 6.35 Cytotoxicity was determined against Chinese hamster ovary (CHO) cells 12801230
CHO IC50 = 450.0 nM 6.35 Cytotoxicity against PAT active CHO cells after 48 hrs 18281932
CHO-MG IC50 = 450.0 nM 6.35 Inhibition of polyamine uptake in CHO-MG cells 19805570
L1210 IC50 = 830.0 nM 6.08 Cytotoxicity against mouse L1210 cells after 24 hrs in presence of spermidine 18281932
ADMET IC50 = 830.0 nM 6.08 Cytotoxicity against human MALME-3 cells after 96 hrs by MTS assay in presence o... 23841465
B16 IC50 = 970.0 nM 6.01 Cytotoxicity against mouse B16 cells by MTT assay in presence of difluoromethylo... 20932757
L1210 IC50 = 1040.0 nM 5.98 Cytotoxicity against mouse L1210 cells by MTT assay 20932757
HeLa IC50 = 1100.0 nM 5.96 Cytotoxicity against human HeLa cells by MTT assay 17574415
HeLa IC50 = 1090.0 nM 5.96 Cytotoxicity against human HeLa cells by MTT assay 20932757
B16 IC50 = 1400.0 nM 5.85 Cytotoxicity against mouse B16 cells by MTT assay 20932757

Literature References

PubMed DOI Target Context # Activities
17574415 10.1016/j.bmcl.2007.06.009 B16 10
18281932 10.1021/jm070794t FL5.12 6
20932757 10.1016/j.bmcl.2010.09.069 B16 4
23841465 10.1021/jm400496a ADMET 4
23841465 10.1021/jm400496a Unchecked 4
18281932 10.1021/jm070794t L1210 3
14613316 10.1021/jm030223a Unchecked 3
12801230 10.1021/jm030028w NON-PROTEIN TARGET 2
23841465 10.1021/jm400496a CHO-MG 2
12801230 10.1021/jm030028w L1210 2
17574415 10.1016/j.bmcl.2007.06.009 L1210 2
19805570 10.1128/aac.00662-09 Unchecked 2
20932757 10.1016/j.bmcl.2010.09.069 HeLa 2
14613316 10.1021/jm030223a L1210 2
12801230 10.1021/jm030028w 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
24405276 10.1021/jm401174a ADMET 1
14613316 10.1021/jm030223a CHO 1

Data from ChEMBL 36 via Core Engine